data_A1A6B
# 
_chem_comp.id                                    A1A6B 
_chem_comp.name                                  "(2S)-(2-cyclopropylphenyl){(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H35 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-11 
_chem_comp.pdbx_modified_date                    2024-11-08 
_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                        449.585 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A6B 
_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        9CZA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1A6B C13 C1  C 0 1 N N N N N N 3.458  -46.102 -20.354 -6.336 2.939  1.686  C13 A1A6B 1  
A1A6B N14 N1  N 0 1 N N N N N N 7.365  -45.219 -17.341 -3.543 -1.191 0.275  N14 A1A6B 2  
A1A6B C15 C2  C 0 1 N N N N N N 7.911  -43.852 -17.538 -3.104 -2.106 1.359  C15 A1A6B 3  
A1A6B C16 C3  C 0 1 N N N N N N 9.137  -44.059 -18.424 -1.569 -2.177 1.163  C16 A1A6B 4  
A1A6B C17 C4  C 0 1 N N R N N N 8.736  -45.208 -19.342 -1.206 -0.733 0.747  C17 A1A6B 5  
A1A6B C20 C5  C 0 1 N N N N N N 11.572 -46.543 -21.039 2.118  -0.651 -0.940 C20 A1A6B 6  
A1A6B C21 C6  C 0 1 N N N N N N 12.934 -46.037 -21.504 3.546  -0.520 -0.407 C21 A1A6B 7  
A1A6B C22 C7  C 0 1 N N N N N N 13.870 -47.163 -21.939 4.532  -0.547 -1.576 C22 A1A6B 8  
A1A6B C23 C8  C 0 1 Y N N N N N 14.134 -47.055 -23.432 5.938  -0.417 -1.050 C23 A1A6B 9  
A1A6B C31 C9  C 0 1 N N N N N N 16.224 -44.616 -26.993 8.991  1.895  1.792  C31 A1A6B 10 
A1A6B C02 C10 C 0 1 N N N N N N 5.638  -44.504 -15.766 -5.865 -1.735 0.742  C02 A1A6B 11 
A1A6B C04 C11 C 0 1 N N S N N N 5.896  -45.178 -17.104 -4.865 -0.621 0.569  C04 A1A6B 12 
A1A6B C05 C12 C 0 1 Y N N N N N 5.428  -46.622 -16.994 -5.294 0.268  -0.570 C05 A1A6B 13 
A1A6B C06 C13 C 0 1 Y N N N N N 5.976  -47.460 -16.051 -4.827 0.026  -1.848 C06 A1A6B 14 
A1A6B C07 C14 C 0 1 Y N N N N N 5.545  -48.765 -15.973 -5.221 0.841  -2.893 C07 A1A6B 15 
A1A6B C08 C15 C 0 1 Y N N N N N 4.572  -49.219 -16.837 -6.081 1.898  -2.659 C08 A1A6B 16 
A1A6B C09 C16 C 0 1 Y N N N N N 4.026  -48.375 -17.780 -6.547 2.139  -1.380 C09 A1A6B 17 
A1A6B C10 C17 C 0 1 Y N N N N N 4.460  -47.073 -17.851 -6.158 1.321  -0.337 C10 A1A6B 18 
A1A6B C11 C18 C 0 1 N N N N N N 3.887  -46.109 -18.885 -6.667 1.584  1.057  C11 A1A6B 19 
A1A6B C12 C19 C 0 1 N N N N N N 2.422  -46.335 -19.251 -7.762 2.639  1.222  C12 A1A6B 20 
A1A6B C19 C20 C 0 1 N N N N N N 10.810 -45.446 -20.301 1.132  -0.624 0.229  C19 A1A6B 21 
A1A6B C25 C21 C 0 1 Y N N N N N 15.255 -46.069 -25.155 7.480  0.765  0.202  C25 A1A6B 22 
A1A6B C26 C22 C 0 1 Y N N N N N 14.587 -46.851 -26.068 8.474  -0.161 -0.083 C26 A1A6B 23 
A1A6B C27 C23 C 0 1 Y N N N N N 13.649 -47.769 -25.661 8.172  -1.245 -0.891 C27 A1A6B 24 
A1A6B C28 C24 C 0 1 Y N N N N N 13.425 -47.870 -24.303 6.880  -1.371 -1.381 C28 A1A6B 25 
A1A6B C29 C25 C 0 1 N N N N N N 14.874 -46.687 -27.549 9.870  -0.019 0.461  C29 A1A6B 26 
A1A6B C30 C26 C 0 1 N N N N N N 15.096 -45.206 -27.836 10.134 1.428  0.881  C30 A1A6B 27 
A1A6B C33 C27 C 0 1 N N N N N N 7.624  -45.955 -18.608 -2.514 -0.132 0.199  C33 A1A6B 28 
A1A6B N24 N2  N 0 1 Y N N N N N 15.019 -46.189 -23.859 6.255  0.608  -0.285 N24 A1A6B 29 
A1A6B N32 N3  N 0 1 N N N N N N 16.269 -45.064 -25.569 7.752  1.876  0.998  N32 A1A6B 30 
A1A6B O01 O1  O 0 1 N N N N N N 6.547  -44.489 -14.941 -6.945 -1.552 1.519  O01 A1A6B 31 
A1A6B O03 O2  O 0 1 N N N N N N 4.555  -43.965 -15.474 -5.695 -2.792 0.182  O03 A1A6B 32 
A1A6B O18 O3  O 0 1 N N N N N N 9.811  -46.051 -19.562 -0.202 -0.747 -0.269 O18 A1A6B 33 
A1A6B H1  H1  H 0 1 N N N N N N 3.752  -46.929 -21.017 -6.150 2.964  2.760  H1  A1A6B 34 
A1A6B H2  H2  H 0 1 N N N N N N 3.455  -45.160 -20.922 -5.750 3.640  1.091  H2  A1A6B 35 
A1A6B H4  H4  H 0 1 N N N N N N 8.197  -43.404 -16.575 -3.348 -1.689 2.336  H4  A1A6B 36 
A1A6B H5  H5  H 0 1 N N N N N N 7.174  -43.206 -18.038 -3.556 -3.091 1.239  H5  A1A6B 37 
A1A6B H6  H6  H 0 1 N N N N N N 10.016 -44.329 -17.820 -1.073 -2.446 2.096  H6  A1A6B 38 
A1A6B H7  H7  H 0 1 N N N N N N 9.357  -43.152 -19.006 -1.313 -2.884 0.375  H7  A1A6B 39 
A1A6B H8  H8  H 0 1 N N N N N N 8.342  -44.802 -20.286 -0.862 -0.165 1.612  H8  A1A6B 40 
A1A6B H9  H9  H 0 1 N N N N N N 10.987 -46.862 -21.915 1.904  0.178  -1.615 H9  A1A6B 41 
A1A6B H10 H10 H 0 1 N N N N N N 11.717 -47.399 -20.363 2.016  -1.593 -1.479 H10 A1A6B 42 
A1A6B H11 H11 H 0 1 N N N N N N 13.406 -45.489 -20.676 3.647  0.422  0.132  H11 A1A6B 43 
A1A6B H12 H12 H 0 1 N N N N N N 12.784 -45.357 -22.355 3.759  -1.349 0.268  H12 A1A6B 44 
A1A6B H13 H13 H 0 1 N N N N N N 13.402 -48.134 -21.719 4.430  -1.489 -2.115 H13 A1A6B 45 
A1A6B H14 H14 H 0 1 N N N N N N 14.821 -47.081 -21.392 4.318  0.282  -2.251 H14 A1A6B 46 
A1A6B H15 H15 H 0 1 N N N N N N 17.179 -44.892 -27.465 8.890  1.228  2.648  H15 A1A6B 47 
A1A6B H16 H16 H 0 1 N N N N N N 5.371  -44.655 -17.917 -4.811 -0.035 1.487  H16 A1A6B 48 
A1A6B H17 H17 H 0 1 N N N N N N 6.738  -47.097 -15.377 -4.155 -0.799 -2.031 H17 A1A6B 49 
A1A6B H18 H18 H 0 1 N N N N N N 5.968  -49.432 -15.236 -4.856 0.653  -3.892 H18 A1A6B 50 
A1A6B H19 H19 H 0 1 N N N N N N 4.235  -50.243 -16.775 -6.388 2.535  -3.475 H19 A1A6B 51 
A1A6B H20 H20 H 0 1 N N N N N N 3.264  -48.733 -18.457 -7.219 2.965  -1.198 H20 A1A6B 52 
A1A6B H21 H21 H 0 1 N N N N N N 4.024  -45.074 -18.538 -6.699 0.717  1.717  H21 A1A6B 53 
A1A6B H22 H22 H 0 1 N N N N N N 1.674  -45.561 -19.027 -8.516 2.467  1.991  H22 A1A6B 54 
A1A6B H23 H23 H 0 1 N N N N N N 1.970  -47.330 -19.122 -8.115 3.143  0.322  H23 A1A6B 55 
A1A6B H24 H24 H 0 1 N N N N N N 11.492 -44.901 -19.632 1.345  -1.454 0.904  H24 A1A6B 56 
A1A6B H25 H25 H 0 1 N N N N N N 10.368 -44.745 -21.025 1.233  0.318  0.768  H25 A1A6B 57 
A1A6B H26 H26 H 0 1 N N N N N N 13.113 -48.382 -26.370 8.927  -1.980 -1.131 H26 A1A6B 58 
A1A6B H27 H27 H 0 1 N N N N N N 12.704 -48.578 -23.921 6.614  -2.205 -2.013 H27 A1A6B 59 
A1A6B H28 H28 H 0 1 N N N N N N 14.019 -47.055 -28.136 9.988  -0.672 1.326  H28 A1A6B 60 
A1A6B H29 H29 H 0 1 N N N N N N 15.776 -47.257 -27.818 10.587 -0.305 -0.308 H29 A1A6B 61 
A1A6B H30 H30 H 0 1 N N N N N N 15.349 -45.086 -28.900 10.178 2.062  -0.004 H30 A1A6B 62 
A1A6B H31 H31 H 0 1 N N N N N N 14.167 -44.660 -27.616 11.078 1.485  1.421  H31 A1A6B 63 
A1A6B H32 H32 H 0 1 N N N N N N 6.713  -45.977 -19.225 -2.374 0.177  -0.837 H32 A1A6B 64 
A1A6B H33 H33 H 0 1 N N N N N N 7.943  -46.985 -18.388 -2.814 0.722  0.807  H33 A1A6B 65 
A1A6B H34 H34 H 0 1 N N N N N N 6.257  -44.037 -14.158 -7.558 -2.296 1.599  H34 A1A6B 66 
A1A6B H3  H3  H 0 1 N N N N N N 16.114 -43.521 -27.000 9.193  2.909  2.136  H3  A1A6B 67 
A1A6B H35 H35 H 0 1 N N N N N N 17.173 -45.459 -25.404 7.132  2.620  1.036  H35 A1A6B 68 
# 
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 
A1A6B C30 C29 SING N N 1  
A1A6B C30 C31 SING N N 2  
A1A6B C29 C26 SING N N 3  
A1A6B C31 N32 SING N N 4  
A1A6B C26 C27 DOUB Y N 5  
A1A6B C26 C25 SING Y N 6  
A1A6B C27 C28 SING Y N 7  
A1A6B N32 C25 SING N N 8  
A1A6B C25 N24 DOUB Y N 9  
A1A6B C28 C23 DOUB Y N 10 
A1A6B N24 C23 SING Y N 11 
A1A6B C23 C22 SING N N 12 
A1A6B C22 C21 SING N N 13 
A1A6B C21 C20 SING N N 14 
A1A6B C20 C19 SING N N 15 
A1A6B C13 C12 SING N N 16 
A1A6B C13 C11 SING N N 17 
A1A6B C19 O18 SING N N 18 
A1A6B O18 C17 SING N N 19 
A1A6B C17 C33 SING N N 20 
A1A6B C17 C16 SING N N 21 
A1A6B C12 C11 SING N N 22 
A1A6B C11 C10 SING N N 23 
A1A6B C33 N14 SING N N 24 
A1A6B C16 C15 SING N N 25 
A1A6B C10 C09 DOUB Y N 26 
A1A6B C10 C05 SING Y N 27 
A1A6B C09 C08 SING Y N 28 
A1A6B C15 N14 SING N N 29 
A1A6B N14 C04 SING N N 30 
A1A6B C04 C05 SING N N 31 
A1A6B C04 C02 SING N N 32 
A1A6B C05 C06 DOUB Y N 33 
A1A6B C08 C07 DOUB Y N 34 
A1A6B C06 C07 SING Y N 35 
A1A6B C02 O03 DOUB N N 36 
A1A6B C02 O01 SING N N 37 
A1A6B C13 H1  SING N N 38 
A1A6B C13 H2  SING N N 39 
A1A6B C15 H4  SING N N 40 
A1A6B C15 H5  SING N N 41 
A1A6B C16 H6  SING N N 42 
A1A6B C16 H7  SING N N 43 
A1A6B C17 H8  SING N N 44 
A1A6B C20 H9  SING N N 45 
A1A6B C20 H10 SING N N 46 
A1A6B C21 H11 SING N N 47 
A1A6B C21 H12 SING N N 48 
A1A6B C22 H13 SING N N 49 
A1A6B C22 H14 SING N N 50 
A1A6B C31 H15 SING N N 51 
A1A6B C04 H16 SING N N 52 
A1A6B C06 H17 SING N N 53 
A1A6B C07 H18 SING N N 54 
A1A6B C08 H19 SING N N 55 
A1A6B C09 H20 SING N N 56 
A1A6B C11 H21 SING N N 57 
A1A6B C12 H22 SING N N 58 
A1A6B C12 H23 SING N N 59 
A1A6B C19 H24 SING N N 60 
A1A6B C19 H25 SING N N 61 
A1A6B C27 H26 SING N N 62 
A1A6B C28 H27 SING N N 63 
A1A6B C29 H28 SING N N 64 
A1A6B C29 H29 SING N N 65 
A1A6B C30 H30 SING N N 66 
A1A6B C30 H31 SING N N 67 
A1A6B C33 H32 SING N N 68 
A1A6B C33 H33 SING N N 69 
A1A6B O01 H34 SING N N 70 
A1A6B C31 H3  SING N N 71 
A1A6B N32 H35 SING N N 72 
# 
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 
A1A6B SMILES           ACDLabs              14.52 "OC(=O)C(c1ccccc1C1CC1)N1CCC(OCCCCc2ccc3CCCNc3n2)C1"                                                                                                                                                         
A1A6B InChI            InChI                1.06  "InChI=1S/C27H35N3O3/c31-27(32)25(24-9-2-1-8-23(24)19-10-11-19)30-16-14-22(18-30)33-17-4-3-7-21-13-12-20-6-5-15-28-26(20)29-21/h1-2,8-9,12-13,19,22,25H,3-7,10-11,14-18H2,(H,28,29)(H,31,32)/t22-,25+/m1/s1" 
A1A6B InChIKey         InChI                1.06  NVMSPQJFCGQPIS-RDGATRHJSA-N                                                                                                                                                                                  
A1A6B SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4ccccc4C5CC5"                                                                                                                                                
A1A6B SMILES           CACTVS               3.385 "OC(=O)[CH](N1CC[CH](C1)OCCCCc2ccc3CCCNc3n2)c4ccccc4C5CC5"                                                                                                                                                   
A1A6B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C2CC2)[C@@H](C(=O)O)N3CC[C@H](C3)OCCCCc4ccc5c(n4)NCCC5"                                                                                                                                          
A1A6B SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C2CC2)C(C(=O)O)N3CCC(C3)OCCCCc4ccc5c(n4)NCCC5"                                                                                                                                                   
# 
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 
A1A6B "SYSTEMATIC NAME" ACDLabs              14.52 "(2S)-(2-cyclopropylphenyl){(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid"              
A1A6B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-(2-cyclopropylphenyl)-2-[(3~{R})-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A6B "Create component" 2024-09-11 RCSB 
A1A6B "Initial release"  2024-11-13 RCSB 
# 
