data_2W7
# 
_chem_comp.id                                    2W7 
_chem_comp.name                                  "N-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]ethyl}-2-sulfanylbenzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-03-06 
_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                        344.471 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2W7 
_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        2MLM 
_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 
2W7 S2   S2   S 0 1 N N N N N N 8.008  25.896 11.670 -5.686 -1.738 0.024  S2   2W7 1  
2W7 C5   C5   C 0 1 Y N N N N N 6.716  26.953 11.138 -5.284 -0.023 0.010  C5   2W7 2  
2W7 C6   C6   C 0 1 Y N N N N N 5.405  26.479 11.171 -6.294 0.933  0.008  C6   2W7 3  
2W7 C10  C10  C 0 1 Y N N N N N 6.975  28.250 10.664 -3.941 0.387  0.007  C10  2W7 4  
2W7 C7   C7   C 0 1 Y N N N N N 4.359  27.282 10.738 -5.976 2.274  -0.003 C7   2W7 5  
2W7 C8   C8   C 0 1 Y N N N N N 4.613  28.564 10.267 -4.651 2.682  -0.012 C8   2W7 6  
2W7 C9   C9   C 0 1 Y N N N N N 5.917  29.047 10.232 -3.636 1.751  0.001  C9   2W7 7  
2W7 C11  C11  C 0 1 N N N N N N 8.270  28.781 10.638 -2.859 -0.614 0.009  C11  2W7 8  
2W7 O2   O2   O 0 1 N N N N N N 8.898  29.000 11.679 -3.129 -1.800 0.014  O2   2W7 9  
2W7 N3   N3   N 0 1 N N N N N N 8.731  29.083 9.415  -1.572 -0.216 0.006  N3   2W7 10 
2W7 C12  C12  C 0 1 N N N N N N 9.886  29.977 9.225  -0.497 -1.212 0.009  C12  2W7 11 
2W7 C13  C13  C 0 1 N N N N N N 10.987 29.273 8.432  0.837  -0.511 0.005  C13  2W7 12 
2W7 O3   O3   O 0 1 N N N N N N 10.721 28.439 7.570  0.885  0.701  -0.000 O3   2W7 13 
2W7 N4   N4   N 0 1 N N N N N N 12.234 29.656 8.744  1.977  -1.230 0.006  N4   2W7 14 
2W7 C14  C14  C 0 1 N N N N N N 13.352 29.383 7.828  3.273  -0.549 0.002  C14  2W7 15 
2W7 C18  C18  C 0 1 N N N N N N 13.519 27.887 7.638  3.388  0.322  -1.251 C18  2W7 16 
2W7 C17  C17  C 0 1 N N N N N N 14.684 27.619 6.694  4.742  1.033  -1.255 C17  2W7 17 
2W7 C19  C19  C 0 1 N N N N N N 14.408 28.270 5.345  4.860  1.914  -0.009 C19  2W7 18 
2W7 C23  C23  C 0 1 N N N N N N 14.245 29.770 5.539  4.745  1.043  1.243  C23  2W7 19 
2W7 C24  C24  C 0 1 N N N N N N 13.082 30.038 6.481  3.391  0.332  1.248  C24  2W7 20 
2W7 C25  C25  C 0 1 N N N N N N 15.515 30.351 6.137  5.868  0.003  1.246  C25  2W7 21 
2W7 C20  C20  C 0 1 N N N N N N 15.793 29.696 7.478  5.750  -0.877 0.001  C20  2W7 22 
2W7 C26  C26  C 0 1 N N N N N N 14.628 29.955 8.423  4.396  -1.589 0.005  C26  2W7 23 
2W7 C16  C16  C 0 1 N N N N N N 15.958 28.199 7.287  5.865  -0.007 -1.252 C16  2W7 24 
2W7 H1   H1   H 0 1 N Y N N N N 7.356  24.827 12.018 -5.761 -2.042 -1.284 H1   2W7 25 
2W7 H6   H6   H 0 1 N N N N N N 5.203  25.483 11.535 -7.329 0.623  0.014  H6   2W7 26 
2W7 H7   H7   H 0 1 N N N N N N 3.346  26.909 10.767 -6.764 3.013  -0.005 H7   2W7 27 
2W7 H8   H8   H 0 1 N N N N N N 3.798  29.186 9.928  -4.413 3.736  -0.021 H8   2W7 28 
2W7 H9   H9   H 0 1 N N N N N N 6.110  30.045 9.868  -2.605 2.075  -0.005 H9   2W7 29 
2W7 H3   H3   H 0 1 N N N N N N 8.280  28.692 8.613  -1.357 0.730  0.002  H3   2W7 30 
2W7 H122 H122 H 0 0 N N N N N N 10.281 30.271 10.209 -0.579 -1.832 0.902  H122 2W7 31 
2W7 H121 H121 H 0 0 N N N N N N 9.562  30.874 8.676  -0.581 -1.839 -0.878 H121 2W7 32 
2W7 H4   H4   H 0 1 N N N N N N 12.405 30.131 9.607  1.938  -2.200 0.010  H4   2W7 33 
2W7 HZ12 HZ12 H 0 0 N N N N N N 12.597 27.467 7.210  3.304  -0.306 -2.138 HZ12 2W7 34 
2W7 HZ11 HZ11 H 0 0 N N N N N N 13.720 27.415 8.611  2.588  1.062  -1.253 HZ11 2W7 35 
2W7 HY1  HY1  H 0 1 N N N N N N 14.803 26.534 6.559  4.824  1.653  -2.148 HY1  2W7 36 
2W7 HX22 HX22 H 0 0 N N N N N N 13.485 27.852 4.916  5.825  2.421  -0.013 HX22 2W7 37 
2W7 HX21 HX21 H 0 0 N N N N N N 15.250 28.076 4.664  4.060  2.655  -0.012 HX21 2W7 38 
2W7 HY3  HY3  H 0 1 N N N N N N 14.046 30.246 4.567  4.829  1.671  2.131  HY3  2W7 39 
2W7 HZ21 HZ21 H 0 0 N N N N N N 12.966 31.123 6.619  2.591  1.072  1.246  HZ21 2W7 40 
2W7 HZ22 HZ22 H 0 0 N N N N N N 12.159 29.622 6.050  3.309  -0.289 2.140  HZ22 2W7 41 
2W7 HX31 HX31 H 0 0 N N N N N N 16.359 30.164 5.456  6.833  0.510  1.243  HX31 2W7 42 
2W7 HX32 HX32 H 0 0 N N N N N N 15.391 31.435 6.278  5.786  -0.617 2.139  HX32 2W7 43 
2W7 HY2  HY2  H 0 1 N N N N N N 16.714 30.116 7.908  6.550  -1.618 0.003  HY2  2W7 44 
2W7 HZ32 HZ32 H 0 0 N N N N N N 14.828 29.473 9.392  4.314  -2.209 0.898  HZ32 2W7 45 
2W7 HZ31 HZ31 H 0 0 N N N N N N 14.510 31.039 8.570  4.312  -2.216 -0.882 HZ31 2W7 46 
2W7 HX12 HX12 H 0 0 N N N N N N 16.158 27.725 8.259  5.781  -0.634 -2.140 HX12 2W7 47 
2W7 HX11 HX11 H 0 0 N N N N N N 16.800 28.007 6.605  6.830  0.500  -1.255 HX11 2W7 48 
# 
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 
2W7 C19 C23  SING N N 1  
2W7 C19 C17  SING N N 2  
2W7 C23 C25  SING N N 3  
2W7 C23 C24  SING N N 4  
2W7 C25 C20  SING N N 5  
2W7 C24 C14  SING N N 6  
2W7 C17 C16  SING N N 7  
2W7 C17 C18  SING N N 8  
2W7 C16 C20  SING N N 9  
2W7 C20 C26  SING N N 10 
2W7 O3  C13  DOUB N N 11 
2W7 C18 C14  SING N N 12 
2W7 C14 C26  SING N N 13 
2W7 C14 N4   SING N N 14 
2W7 C13 N4   SING N N 15 
2W7 C13 C12  SING N N 16 
2W7 C12 N3   SING N N 17 
2W7 N3  C11  SING N N 18 
2W7 C9  C8   DOUB Y N 19 
2W7 C9  C10  SING Y N 20 
2W7 C8  C7   SING Y N 21 
2W7 C11 C10  SING N N 22 
2W7 C11 O2   DOUB N N 23 
2W7 C10 C5   DOUB Y N 24 
2W7 C7  C6   DOUB Y N 25 
2W7 C5  C6   SING Y N 26 
2W7 C5  S2   SING N N 27 
2W7 S2  H1   SING N N 28 
2W7 C6  H6   SING N N 29 
2W7 C7  H7   SING N N 30 
2W7 C8  H8   SING N N 31 
2W7 C9  H9   SING N N 32 
2W7 N3  H3   SING N N 33 
2W7 C12 H122 SING N N 34 
2W7 C12 H121 SING N N 35 
2W7 N4  H4   SING N N 36 
2W7 C18 HZ12 SING N N 37 
2W7 C18 HZ11 SING N N 38 
2W7 C17 HY1  SING N N 39 
2W7 C19 HX22 SING N N 40 
2W7 C19 HX21 SING N N 41 
2W7 C23 HY3  SING N N 42 
2W7 C24 HZ21 SING N N 43 
2W7 C24 HZ22 SING N N 44 
2W7 C25 HX31 SING N N 45 
2W7 C25 HX32 SING N N 46 
2W7 C20 HY2  SING N N 47 
2W7 C26 HZ32 SING N N 48 
2W7 C26 HZ31 SING N N 49 
2W7 C16 HX12 SING N N 50 
2W7 C16 HX11 SING N N 51 
# 
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 
2W7 SMILES           ACDLabs              12.01 "O=C(c1ccccc1S)NCC(=O)NC24CC3CC(CC(C2)C3)C4"                                                                                                                 
2W7 InChI            InChI                1.03  "InChI=1S/C19H24N2O2S/c22-17(11-20-18(23)15-3-1-2-4-16(15)24)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,24H,5-11H2,(H,20,23)(H,21,22)/t12-,13+,14-,19-" 
2W7 InChIKey         InChI                1.03  XDQOSIXIPHKGDJ-KRFSREQESA-N                                                                                                                                  
2W7 SMILES_CANONICAL CACTVS               3.370 "Sc1ccccc1C(=O)NCC(=O)NC23CC4CC(CC(C4)C2)C3"                                                                                                                 
2W7 SMILES           CACTVS               3.370 "Sc1ccccc1C(=O)NCC(=O)NC23CC4CC(CC(C4)C2)C3"                                                                                                                 
2W7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)NCC(=O)NC23CC4CC(C2)CC(C4)C3)S"                                                                                                             
2W7 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)NCC(=O)NC23CC4CC(C2)CC(C4)C3)S"                                                                                                             
# 
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 
2W7 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]ethyl}-2-sulfanylbenzamide" 
2W7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]-2-sulfanyl-benzamide"                   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2W7 "Create component" 2014-03-06 RCSB 
2W7 "Initial release"  2014-11-19 RCSB 
2W7 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            2W7 
_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               S2 
_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      ? 
# 
