data_TM8
# 
_chem_comp.id                                    TM8 
_chem_comp.name                                  "Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H34 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-11-07 
_chem_comp.pdbx_modified_date                    2024-09-27 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        570.698 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TM8 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6UX6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
TM8 N   N1  N 0 1 N N N N N N -2.609  -5.223 -11.158 -2.003 -0.099 0.112  N   TM8 1  
TM8 CA  C1  C 0 1 N N S N N N -1.238  -4.921 -11.530 -0.763 -0.043 -0.667 CA  TM8 2  
TM8 C   C2  C 0 1 N N N N N N -1.091  -4.935 -13.021 0.182  -1.114 -0.186 C   TM8 3  
TM8 O   O1  O 0 1 N N N N N N -1.995  -5.400 -13.693 -0.148 -1.852 0.718  O   TM8 4  
TM8 CB  C3  C 0 1 N N N N N N -0.271  -5.926 -10.918 -0.111 1.329  -0.489 CB  TM8 5  
TM8 CG  C4  C 0 1 Y N N N N N -0.718  -6.313 -9.530  -1.002 2.390  -1.082 CG  TM8 6  
TM8 CD1 C5  C 0 1 Y N N N N N -0.666  -5.382 -8.499  -0.863 2.747  -2.410 CD1 TM8 7  
TM8 CD2 C6  C 0 1 Y N N N N N -1.174  -7.604 -9.293  -1.963 3.002  -0.299 CD2 TM8 8  
TM8 CE1 C7  C 0 1 Y N N N N N -1.071  -5.746 -7.222  -1.681 3.720  -2.953 CE1 TM8 9  
TM8 CE2 C8  C 0 1 Y N N N N N -1.585  -7.969 -8.016  -2.781 3.975  -0.842 CE2 TM8 10 
TM8 CZ  C9  C 0 1 Y N N N N N -1.530  -7.037 -6.985  -2.638 4.335  -2.169 CZ  TM8 11 
TM8 CAA C10 C 0 1 Y N N N N N -7.815  -4.191 -12.048 -6.960 1.706  1.501  CAA TM8 12 
TM8 CAB C11 C 0 1 Y N N N N N -9.044  -4.820 -12.195 -8.035 1.573  2.360  CAB TM8 13 
TM8 CAC C12 C 0 1 Y N N N N N -9.613  -5.478 -11.108 -8.807 0.426  2.329  CAC TM8 14 
TM8 CAD C13 C 0 1 Y N N N N N -8.960  -5.510 -9.878  -8.504 -0.587 1.439  CAD TM8 15 
TM8 CAE C14 C 0 1 Y N N N N N -7.732  -4.882 -9.732  -7.429 -0.454 0.580  CAE TM8 16 
TM8 CAF C15 C 0 1 Y N N N N N -7.169  -4.221 -10.816 -6.657 0.692  0.611  CAF TM8 17 
TM8 CAG C16 C 0 1 N N N N N N -5.831  -3.547 -10.658 -5.490 0.839  -0.331 CAG TM8 18 
TM8 CAI C17 C 0 1 N N N N N N -3.475  -4.235 -10.968 -3.151 0.371  -0.414 CAI TM8 19 
TM8 CAP C18 C 0 1 N N S N N N 0.128   -4.343 -15.015 2.311  -2.294 -0.293 CAP TM8 20 
TM8 CAQ C19 C 0 1 N N N N N N 1.233   -5.223 -15.607 3.751  -1.885 -0.610 CAQ TM8 21 
TM8 CAR C20 C 0 1 N N N N N N 2.619   -4.708 -15.217 4.114  -0.634 0.193  CAR TM8 22 
TM8 CAT C21 C 0 1 N N N N N N 0.384   -2.897 -15.439 1.988  -3.612 -0.999 CAT TM8 23 
TM8 CAV C22 C 0 1 Y N N N N N -0.829  -2.042 -15.194 0.615  -4.079 -0.589 CAV TM8 24 
TM8 CBB C23 C 0 1 Y N N N N N -1.093  -1.568 -13.911 -0.493 -3.686 -1.316 CBB TM8 25 
TM8 CBC C24 C 0 1 Y N N N N N -2.211  -0.778 -13.689 -1.753 -4.113 -0.940 CBC TM8 26 
TM8 CBD C25 C 0 1 Y N N N N N -3.055  -0.467 -14.748 -1.905 -4.934 0.162  CBD TM8 27 
TM8 CBE C26 C 0 1 Y N N N N N -2.790  -0.937 -16.031 -0.796 -5.326 0.889  CBE TM8 28 
TM8 CBF C27 C 0 1 Y N N N N N -1.671  -1.728 -16.258 0.464  -4.903 0.510  CBF TM8 29 
TM8 CBH C28 C 0 1 Y N N N N N 4.668   -3.309 -15.916 6.097  1.287  0.801  CBH TM8 30 
TM8 CBK C29 C 0 1 Y N N N N N 5.364   -3.751 -14.797 6.599  1.160  2.083  CBK TM8 31 
TM8 CBL C30 C 0 1 Y N N N N N 6.347   -2.950 -14.229 6.820  2.286  2.852  CBL TM8 32 
TM8 CBM C31 C 0 1 Y N N N N N 6.619   -1.710 -14.799 6.541  3.540  2.341  CBM TM8 33 
TM8 CBN C32 C 0 1 Y N N N N N 5.923   -1.266 -15.922 6.039  3.666  1.059  CBN TM8 34 
TM8 CBO C33 C 0 1 Y N N N N N 4.939   -2.074 -16.481 5.817  2.540  0.289  CBO TM8 35 
TM8 NAN N2  N 0 1 N N N N N N 0.032   -4.467 -13.561 1.393  -1.252 -0.761 NAN TM8 36 
TM8 OAH O2  O 0 1 N N N N N N -4.842  -4.572 -10.632 -4.291 0.314  0.299  OAH TM8 37 
TM8 OAK O3  O 0 1 N N N N N N -3.169  -3.060 -11.065 -3.157 0.846  -1.533 OAK TM8 38 
TM8 OBI O4  O 0 1 N N N N N N 2.731   -3.523 -17.465 6.736  -1.107 0.330  OBI TM8 39 
TM8 OBJ O5  O 0 1 N N N N N N 4.115   -5.397 -17.178 5.923  0.319  -1.521 OBJ TM8 40 
TM8 SBG S1  S 0 1 N N N N N N 3.536   -4.248 -16.524 5.821  -0.149 -0.183 SBG TM8 41 
TM8 H1  H1  H 0 1 N N N N N N -2.900  -6.173 -11.045 -1.998 -0.479 1.004  H1  TM8 42 
TM8 H2  H2  H 0 1 N N N N N N -0.975  -3.919 -11.160 -0.988 -0.204 -1.721 H2  TM8 43 
TM8 H3  H3  H 0 1 N N N N N N -0.235  -6.825 -11.551 0.034  1.528  0.573  H3  TM8 44 
TM8 H4  H4  H 0 1 N N N N N N 0.731   -5.476 -10.863 0.854  1.342  -0.995 H4  TM8 45 
TM8 H5  H5  H 0 1 N N N N N N -0.312  -4.380 -8.691  -0.115 2.266  -3.023 H5  TM8 46 
TM8 H6  H6  H 0 1 N N N N N N -1.209  -8.322 -10.099 -2.075 2.720  0.738  H6  TM8 47 
TM8 H7  H7  H 0 1 N N N N N N -1.030  -5.029 -6.415  -1.572 3.999  -3.991 H7  TM8 48 
TM8 H8  H8  H 0 1 N N N N N N -1.945  -8.969 -7.826  -3.532 4.453  -0.230 H8  TM8 49 
TM8 H9  H9  H 0 1 N N N N N N -1.847  -7.319 -5.992  -3.277 5.096  -2.594 H9  TM8 50 
TM8 H10 H10 H 0 1 N N N N N N -7.363  -3.681 -12.886 -6.359 2.603  1.521  H10 TM8 51 
TM8 H11 H11 H 0 1 N N N N N N -9.555  -4.799 -13.146 -8.271 2.364  3.056  H11 TM8 52 
TM8 H12 H12 H 0 1 N N N N N N -10.569 -5.968 -11.219 -9.646 0.322  3.001  H12 TM8 53 
TM8 H13 H13 H 0 1 N N N N N N -9.409  -6.023 -9.040  -9.107 -1.483 1.416  H13 TM8 54 
TM8 H14 H14 H 0 1 N N N N N N -7.218  -4.907 -8.783  -7.193 -1.246 -0.116 H14 TM8 55 
TM8 H15 H15 H 0 1 N N N N N N -5.649  -2.869 -11.505 -5.690 0.286  -1.248 H15 TM8 56 
TM8 H16 H16 H 0 1 N N N N N N -5.806  -2.975 -9.719  -5.344 1.894  -0.567 H16 TM8 57 
TM8 H17 H17 H 0 1 N N N N N N -0.827  -4.660 -15.459 2.198  -2.421 0.784  H17 TM8 58 
TM8 H18 H18 H 0 1 N N N N N N 1.145   -5.221 -16.703 4.426  -2.697 -0.343 H18 TM8 59 
TM8 H19 H19 H 0 1 N N N N N N 1.113   -6.250 -15.232 3.841  -1.671 -1.675 H19 TM8 60 
TM8 H20 H20 H 0 1 N N N N N N 3.151   -5.507 -14.680 3.438  0.178  -0.074 H20 TM8 61 
TM8 H21 H21 H 0 1 N N N N N N 2.496   -3.840 -14.553 4.023  -0.847 1.258  H21 TM8 62 
TM8 H22 H22 H 0 1 N N N N N N 0.630   -2.874 -16.511 2.014  -3.463 -2.078 H22 TM8 63 
TM8 H23 H23 H 0 1 N N N N N N 1.229   -2.497 -14.860 2.726  -4.365 -0.718 H23 TM8 64 
TM8 H24 H24 H 0 1 N N N N N N -0.431  -1.814 -13.094 -0.375 -3.045 -2.177 H24 TM8 65 
TM8 H25 H25 H 0 1 N N N N N N -2.425  -0.406 -12.698 -2.619 -3.806 -1.508 H25 TM8 66 
TM8 H26 H26 H 0 1 N N N N N N -3.927  0.146  -14.574 -2.889 -5.267 0.456  H26 TM8 67 
TM8 H27 H27 H 0 1 N N N N N N -3.452  -0.688 -16.847 -0.914 -5.967 1.750  H27 TM8 68 
TM8 H28 H28 H 0 1 N N N N N N -1.456  -2.096 -17.250 1.330  -5.210 1.078  H28 TM8 69 
TM8 H29 H29 H 0 1 N N N N N N 5.141   -4.717 -14.369 6.817  0.181  2.483  H29 TM8 70 
TM8 H30 H30 H 0 1 N N N N N N 6.892   -3.285 -13.358 7.212  2.188  3.854  H30 TM8 71 
TM8 H31 H31 H 0 1 N N N N N N 7.382   -1.081 -14.364 6.714  4.420  2.942  H31 TM8 72 
TM8 H32 H32 H 0 1 N N N N N N 6.146   -0.302 -16.355 5.820  4.646  0.659  H32 TM8 73 
TM8 H33 H33 H 0 1 N N N N N N 4.390   -1.741 -17.349 5.425  2.639  -0.713 H33 TM8 74 
TM8 H34 H34 H 0 1 N N N N N N 0.801   -4.203 -12.979 1.657  -0.662 -1.484 H34 TM8 75 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
TM8 OBI SBG DOUB N N 1  
TM8 OBJ SBG DOUB N N 2  
TM8 SBG CBH SING N N 3  
TM8 SBG CAR SING N N 4  
TM8 CBO CBN DOUB Y N 5  
TM8 CBO CBH SING Y N 6  
TM8 CBF CBE DOUB Y N 7  
TM8 CBF CAV SING Y N 8  
TM8 CBE CBD SING Y N 9  
TM8 CBN CBM SING Y N 10 
TM8 CBH CBK DOUB Y N 11 
TM8 CAQ CAR SING N N 12 
TM8 CAQ CAP SING N N 13 
TM8 CAT CAV SING N N 14 
TM8 CAT CAP SING N N 15 
TM8 CAV CBB DOUB Y N 16 
TM8 CAP NAN SING N N 17 
TM8 CBM CBL DOUB Y N 18 
TM8 CBK CBL SING Y N 19 
TM8 CBD CBC DOUB Y N 20 
TM8 CBB CBC SING Y N 21 
TM8 O   C   DOUB N N 22 
TM8 NAN C   SING N N 23 
TM8 C   CA  SING N N 24 
TM8 CAB CAA DOUB Y N 25 
TM8 CAB CAC SING Y N 26 
TM8 CAA CAF SING Y N 27 
TM8 CA  N   SING N N 28 
TM8 CA  CB  SING N N 29 
TM8 N   CAI SING N N 30 
TM8 CAC CAD DOUB Y N 31 
TM8 OAK CAI DOUB N N 32 
TM8 CAI OAH SING N N 33 
TM8 CB  CG  SING N N 34 
TM8 CAF CAG SING N N 35 
TM8 CAF CAE DOUB Y N 36 
TM8 CAG OAH SING N N 37 
TM8 CAD CAE SING Y N 38 
TM8 CG  CD2 DOUB Y N 39 
TM8 CG  CD1 SING Y N 40 
TM8 CD2 CE2 SING Y N 41 
TM8 CD1 CE1 DOUB Y N 42 
TM8 CE2 CZ  DOUB Y N 43 
TM8 CE1 CZ  SING Y N 44 
TM8 N   H1  SING N N 45 
TM8 CA  H2  SING N N 46 
TM8 CB  H3  SING N N 47 
TM8 CB  H4  SING N N 48 
TM8 CD1 H5  SING N N 49 
TM8 CD2 H6  SING N N 50 
TM8 CE1 H7  SING N N 51 
TM8 CE2 H8  SING N N 52 
TM8 CZ  H9  SING N N 53 
TM8 CAA H10 SING N N 54 
TM8 CAB H11 SING N N 55 
TM8 CAC H12 SING N N 56 
TM8 CAD H13 SING N N 57 
TM8 CAE H14 SING N N 58 
TM8 CAG H15 SING N N 59 
TM8 CAG H16 SING N N 60 
TM8 CAP H17 SING N N 61 
TM8 CAQ H18 SING N N 62 
TM8 CAQ H19 SING N N 63 
TM8 CAR H20 SING N N 64 
TM8 CAR H21 SING N N 65 
TM8 CAT H22 SING N N 66 
TM8 CAT H23 SING N N 67 
TM8 CBB H24 SING N N 68 
TM8 CBC H25 SING N N 69 
TM8 CBD H26 SING N N 70 
TM8 CBE H27 SING N N 71 
TM8 CBF H28 SING N N 72 
TM8 CBK H29 SING N N 73 
TM8 CBL H30 SING N N 74 
TM8 CBM H31 SING N N 75 
TM8 CBN H32 SING N N 76 
TM8 CBO H33 SING N N 77 
TM8 NAN H34 SING N N 78 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
TM8 SMILES           ACDLabs              12.01 "N(C(OCc1ccccc1)=O)C(Cc2ccccc2)C(=O)NC(CCS(c3ccccc3)(=O)=O)Cc4ccccc4"                                                                                                                                        
TM8 InChI            InChI                1.03  "InChI=1S/C33H34N2O5S/c36-32(31(24-27-15-7-2-8-16-27)35-33(37)40-25-28-17-9-3-10-18-28)34-29(23-26-13-5-1-6-14-26)21-22-41(38,39)30-19-11-4-12-20-30/h1-20,29,31H,21-25H2,(H,34,36)(H,35,37)/t29-,31+/m1/s1" 
TM8 InChIKey         InChI                1.03  RLNXSKBHINXQAP-VEEOACQBSA-N                                                                                                                                                                                  
TM8 SMILES_CANONICAL CACTVS               3.385 "O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC[S](=O)(=O)c2ccccc2)Cc3ccccc3)OCc4ccccc4"                                                                                                                               
TM8 SMILES           CACTVS               3.385 "O=C(N[CH](Cc1ccccc1)C(=O)N[CH](CC[S](=O)(=O)c2ccccc2)Cc3ccccc3)OCc4ccccc4"                                                                                                                                  
TM8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H](CCS(=O)(=O)c2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4"                                                                                                                               
TM8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(CCS(=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4"                                                                                                                                        
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
TM8 "SYSTEMATIC NAME" ACDLabs              12.01 "Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide"                                     
TM8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(2~{S})-1-phenyl-4-(phenylsulfonyl)butan-2-yl]amino]propan-2-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TM8 "Create component" 2019-11-07 RCSB 
TM8 "Initial release"  2020-11-25 RCSB 
TM8 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            TM8 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               CAQ 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
