data_9CI
# 
_chem_comp.id                                    9CI 
_chem_comp.name                                  "N-[(2S)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-3,3-diphenyl-propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H34 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-17 
_chem_comp.pdbx_modified_date                    2022-11-11 
_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                        394.550 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9CI 
_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        7Q1O 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
9CI C02 C1  C 0 1 N N S 20.022 44.479 39.707 -2.134  -0.152 0.059  C02 9CI 1  
9CI C03 C2  C 0 1 N N N 20.950 43.405 40.350 -3.342  0.581  -0.529 C03 9CI 2  
9CI C05 C3  C 0 1 N N N 21.376 43.429 42.802 -5.757  0.739  -0.465 C05 9CI 3  
9CI C06 C4  C 0 1 N N N 22.382 42.415 43.400 -7.017  0.169  0.188  C06 9CI 4  
9CI C07 C5  C 0 1 N N N 22.714 42.708 44.896 -8.239  0.962  -0.282 C07 9CI 5  
9CI C08 C6  C 0 1 N N N 23.501 41.617 45.650 -9.499  0.391  0.371  C08 9CI 6  
9CI C09 C7  C 0 1 N N N 23.107 40.195 45.257 -9.660  -1.077 -0.028 C09 9CI 7  
9CI C10 C8  C 0 1 N N N 21.810 40.118 44.443 -8.439  -1.870 0.442  C10 9CI 8  
9CI C11 C9  C 0 1 N N N 21.883 40.952 43.168 -7.178  -1.299 -0.211 C11 9CI 9  
9CI C12 C10 C 0 1 N N N 18.876 43.774 38.916 -0.850  0.393  -0.572 C12 9CI 10 
9CI C14 C11 C 0 1 N N N 17.599 42.240 40.633 1.538   -0.086 -0.525 C14 9CI 11 
9CI C16 C12 C 0 1 N N N 16.297 41.894 41.380 2.717   -0.889 -0.039 C16 9CI 12 
9CI C17 C13 C 0 1 N N N 16.387 41.278 42.796 4.000   -0.344 -0.669 C17 9CI 13 
9CI C18 C14 C 0 1 Y N N 17.180 42.158 43.747 4.244   1.059  -0.179 C18 9CI 14 
9CI C19 C15 C 0 1 Y N N 18.104 41.660 44.680 4.242   1.328  1.177  C19 9CI 15 
9CI C20 C16 C 0 1 Y N N 18.817 42.491 45.538 4.466   2.615  1.628  C20 9CI 16 
9CI C21 C17 C 0 1 Y N N 18.668 43.878 45.496 4.692   3.635  0.722  C21 9CI 17 
9CI C22 C18 C 0 1 Y N N 17.788 44.415 44.574 4.694   3.366  -0.635 C22 9CI 18 
9CI C23 C19 C 0 1 Y N N 17.069 43.566 43.732 4.476   2.078  -1.084 C23 9CI 19 
9CI C24 C20 C 0 1 Y N N 15.027 40.839 43.345 5.162   -1.222 -0.281 C24 9CI 20 
9CI C25 C21 C 0 1 Y N N 14.819 39.551 43.830 5.388   -1.521 1.049  C25 9CI 21 
9CI C26 C22 C 0 1 Y N N 13.592 39.109 44.337 6.454   -2.326 1.406  C26 9CI 22 
9CI C27 C23 C 0 1 Y N N 12.509 39.966 44.377 7.294   -2.831 0.431  C27 9CI 23 
9CI C28 C24 C 0 1 Y N N 12.673 41.270 43.906 7.068   -2.532 -0.899 C28 9CI 24 
9CI C29 C25 C 0 1 Y N N 13.900 41.691 43.398 5.999   -1.732 -1.256 C29 9CI 25 
9CI N04 N1  N 0 1 N N N 20.547 42.915 41.676 -4.574  0.058  0.076  N04 9CI 26 
9CI N13 N2  N 0 1 N N N 17.715 43.321 39.722 0.296   -0.388 -0.099 N13 9CI 27 
9CI O01 O1  O 0 1 N N N 19.482 45.235 40.738 -2.094  0.053  1.472  O01 9CI 28 
9CI O15 O2  O 0 1 N N N 18.566 41.554 40.859 1.707   0.832  -1.300 O15 9CI 29 
9CI H1  H1  H 0 1 N N N 20.611 45.098 39.015 -2.218  -1.218 -0.152 H1  9CI 30 
9CI H2  H2  H 0 1 N N N 20.987 42.542 39.669 -3.258  1.647  -0.319 H2  9CI 31 
9CI H3  H3  H 0 1 N N N 21.955 43.842 40.444 -3.372  0.424  -1.607 H3  9CI 32 
9CI H4  H4  H 0 1 N N N 21.945 44.297 42.437 -5.804  0.584  -1.543 H4  9CI 33 
9CI H5  H5  H 0 1 N N N 20.697 43.748 43.606 -5.690  1.807  -0.254 H5  9CI 34 
9CI H6  H6  H 0 1 N N N 23.321 42.524 42.838 -6.931  0.244  1.272  H6  9CI 35 
9CI H7  H7  H 0 1 N N N 23.307 43.634 44.932 -8.124  2.008  0.002  H7  9CI 36 
9CI H8  H8  H 0 1 N N N 21.762 42.861 45.426 -8.325  0.887  -1.366 H8  9CI 37 
9CI H9  H9  H 0 1 N N N 24.572 41.752 45.438 -9.413  0.466  1.455  H9  9CI 38 
9CI H10 H10 H 0 1 N N N 23.322 41.742 46.728 -10.369 0.956  0.036  H10 9CI 39 
9CI H11 H11 H 0 1 N N N 22.976 39.604 46.176 -10.558 -1.483 0.437  H11 9CI 40 
9CI H12 H12 H 0 1 N N N 23.921 39.763 44.656 -9.747  -1.152 -1.112 H12 9CI 41 
9CI H13 H13 H 0 1 N N N 20.980 40.489 45.062 -8.352  -1.795 1.526  H13 9CI 42 
9CI H14 H14 H 0 1 N N N 21.624 39.069 44.170 -8.554  -2.916 0.158  H14 9CI 43 
9CI H15 H15 H 0 1 N N N 20.878 40.995 42.723 -7.265  -1.374 -1.295 H15 9CI 44 
9CI H16 H16 H 0 1 N N N 22.573 40.457 42.469 -6.308  -1.864 0.124  H16 9CI 45 
9CI H17 H17 H 0 1 N N N 18.505 44.480 38.159 -0.919  0.318  -1.657 H17 9CI 46 
9CI H18 H18 H 0 1 N N N 19.304 42.892 38.417 -0.721  1.437  -0.288 H18 9CI 47 
9CI H19 H19 H 0 1 N N N 15.719 42.826 41.470 2.785   -0.814 1.046  H19 9CI 48 
9CI H20 H20 H 0 1 N N N 15.745 41.179 40.752 2.587   -1.933 -0.323 H20 9CI 49 
9CI H21 H21 H 0 1 N N N 16.974 40.355 42.680 3.897   -0.337 -1.755 H21 9CI 50 
9CI H22 H22 H 0 1 N N N 18.267 40.594 44.733 4.065   0.531  1.885  H22 9CI 51 
9CI H23 H23 H 0 1 N N N 19.500 42.054 46.251 4.464   2.825  2.687  H23 9CI 52 
9CI H24 H24 H 0 1 N N N 19.225 44.516 46.166 4.867   4.641  1.073  H24 9CI 53 
9CI H25 H25 H 0 1 N N N 17.658 45.485 44.506 4.871   4.163  -1.342 H25 9CI 54 
9CI H26 H26 H 0 1 N N N 16.386 44.013 43.025 4.482   1.867  -2.144 H26 9CI 55 
9CI H27 H27 H 0 1 N N N 15.647 38.857 43.814 4.732   -1.126 1.811  H27 9CI 56 
9CI H28 H28 H 0 1 N N N 13.491 38.096 44.698 6.631   -2.559 2.445  H28 9CI 57 
9CI H29 H29 H 0 1 N N N 11.557 39.635 44.764 8.127   -3.460 0.710  H29 9CI 58 
9CI H30 H30 H 0 1 N N N 11.841 41.958 43.936 7.725   -2.927 -1.661 H30 9CI 59 
9CI H31 H31 H 0 1 N N N 13.993 42.703 43.032 5.820   -1.501 -2.296 H31 9CI 60 
9CI H32 H32 H 0 1 N N N 19.599 43.189 41.836 -4.642  -0.941 -0.049 H32 9CI 61 
9CI H34 H34 H 0 1 N N N 16.883 43.864 39.604 0.160   -1.122 0.520  H34 9CI 62 
9CI H35 H35 H 0 1 N N N 20.182 45.663 41.218 -2.020  0.981  1.733  H35 9CI 63 
# 
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 
9CI C12 C02 SING N N 1  
9CI C12 N13 SING N N 2  
9CI C02 C03 SING N N 3  
9CI C02 O01 SING N N 4  
9CI N13 C14 SING N N 5  
9CI C03 N04 SING N N 6  
9CI C14 O15 DOUB N N 7  
9CI C14 C16 SING N N 8  
9CI C16 C17 SING N N 9  
9CI N04 C05 SING N N 10 
9CI C17 C24 SING N N 11 
9CI C17 C18 SING N N 12 
9CI C05 C06 SING N N 13 
9CI C11 C06 SING N N 14 
9CI C11 C10 SING N N 15 
9CI C24 C29 DOUB Y N 16 
9CI C24 C25 SING Y N 17 
9CI C29 C28 SING Y N 18 
9CI C06 C07 SING N N 19 
9CI C23 C18 DOUB Y N 20 
9CI C23 C22 SING Y N 21 
9CI C18 C19 SING Y N 22 
9CI C25 C26 DOUB Y N 23 
9CI C28 C27 DOUB Y N 24 
9CI C26 C27 SING Y N 25 
9CI C10 C09 SING N N 26 
9CI C22 C21 DOUB Y N 27 
9CI C19 C20 DOUB Y N 28 
9CI C07 C08 SING N N 29 
9CI C09 C08 SING N N 30 
9CI C21 C20 SING Y N 31 
9CI C02 H1  SING N N 32 
9CI C03 H2  SING N N 33 
9CI C03 H3  SING N N 34 
9CI C05 H4  SING N N 35 
9CI C05 H5  SING N N 36 
9CI C06 H6  SING N N 37 
9CI C07 H7  SING N N 38 
9CI C07 H8  SING N N 39 
9CI C08 H9  SING N N 40 
9CI C08 H10 SING N N 41 
9CI C09 H11 SING N N 42 
9CI C09 H12 SING N N 43 
9CI C10 H13 SING N N 44 
9CI C10 H14 SING N N 45 
9CI C11 H15 SING N N 46 
9CI C11 H16 SING N N 47 
9CI C12 H17 SING N N 48 
9CI C12 H18 SING N N 49 
9CI C16 H19 SING N N 50 
9CI C16 H20 SING N N 51 
9CI C17 H21 SING N N 52 
9CI C19 H22 SING N N 53 
9CI C20 H23 SING N N 54 
9CI C21 H24 SING N N 55 
9CI C22 H25 SING N N 56 
9CI C23 H26 SING N N 57 
9CI C25 H27 SING N N 58 
9CI C26 H28 SING N N 59 
9CI C27 H29 SING N N 60 
9CI C28 H30 SING N N 61 
9CI C29 H31 SING N N 62 
9CI N04 H32 SING N N 63 
9CI N13 H34 SING N N 64 
9CI O01 H35 SING N N 65 
# 
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 
9CI InChI            InChI                1.06  "InChI=1S/C25H34N2O2/c28-23(18-26-17-20-10-4-1-5-11-20)19-27-25(29)16-24(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h2-3,6-9,12-15,20,23-24,26,28H,1,4-5,10-11,16-19H2,(H,27,29)/t23-/m0/s1" 
9CI InChIKey         InChI                1.06  AGQFRFDHZZBREO-QHCPKHFHSA-N                                                                                                                                                           
9CI SMILES_CANONICAL CACTVS               3.385 "O[C@@H](CNCC1CCCCC1)CNC(=O)CC(c2ccccc2)c3ccccc3"                                                                                                                                     
9CI SMILES           CACTVS               3.385 "O[CH](CNCC1CCCCC1)CNC(=O)CC(c2ccccc2)c3ccccc3"                                                                                                                                       
9CI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(CC(=O)NC[C@H](CNCC2CCCCC2)O)c3ccccc3"                                                                                                                                    
9CI SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(CC(=O)NCC(CNCC2CCCCC2)O)c3ccccc3"                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           9CI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(2~{S})-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-3,3-diphenyl-propanamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      9CI 
_pdbx_chem_comp_synonyms.name         "N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9CI "Create component"  2021-11-17 PDBE 
9CI "Modify descriptor" 2022-08-22 RCSB 
9CI "Initial release"   2022-11-16 RCSB 
# 
