data_DGV # _chem_comp.id DGV _chem_comp.name "1-benzyl-N-{3-[4-(2,6-dichlorophenyl)piperidin-1-yl]propyl}-D-prolinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H33 Cl2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-11 _chem_comp.pdbx_modified_date 2015-10-16 _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 474.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DGV _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 5DHG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 DGV CLAY CL1 CL 0 0 N N N -12.019 32.728 3.302 4.659 2.177 -1.217 CLAY DGV 1 DGV CBA C1 C 0 1 Y N N -10.343 33.307 3.411 6.171 1.378 -0.919 CBA DGV 2 DGV CBB C2 C 0 1 Y N N -9.886 33.850 4.602 7.336 1.868 -1.482 CBB DGV 3 DGV CBF C3 C 0 1 Y N N -8.620 34.302 4.700 8.540 1.232 -1.244 CBF DGV 4 DGV CBE C4 C 0 1 Y N N -7.763 34.225 3.649 8.581 0.106 -0.444 CBE DGV 5 DGV CBD C5 C 0 1 Y N N -8.184 33.684 2.434 7.417 -0.386 0.120 CBD DGV 6 DGV CLBC CL2 CL 0 0 N N N -7.005 33.627 1.097 7.469 -1.800 1.125 CLBC DGV 7 DGV CAZ C6 C 0 1 Y N N -9.490 33.203 2.288 6.213 0.254 -0.113 CAZ DGV 8 DGV CAX C7 C 0 1 N N N -10.114 32.564 0.970 4.944 -0.281 0.500 CAX DGV 9 DGV CAU C8 C 0 1 N N N -9.282 31.573 0.253 3.952 -0.642 -0.609 CAU DGV 10 DGV CAT C9 C 0 1 N N N -9.979 31.099 -0.985 2.645 -1.127 0.021 CAT DGV 11 DGV CAW C10 C 0 1 N N N -10.516 33.663 -0.003 4.323 0.788 1.404 CAW DGV 12 DGV CAV C11 C 0 1 N N N -11.126 32.960 -1.276 3.004 0.261 1.975 CAV DGV 13 DGV NAS N1 N 0 1 N N N -10.289 32.046 -1.824 2.089 -0.069 0.874 NAS DGV 14 DGV CAR C12 C 0 1 N N N -11.021 31.492 -2.737 0.764 -0.446 1.385 CAR DGV 15 DGV CAQ C13 C 0 1 N N N -10.116 31.124 -3.934 -0.224 -0.539 0.221 CAQ DGV 16 DGV CAP C14 C 0 1 N N N -10.986 30.343 -4.956 -1.604 -0.933 0.754 CAP DGV 17 DGV NAO N2 N 0 1 N N N -10.068 29.788 -6.010 -2.550 -1.022 -0.361 NAO DGV 18 DGV C C15 C 0 1 N N N -10.146 28.337 -6.426 -3.835 -1.356 -0.128 C DGV 19 DGV O O1 O 0 1 N N N -10.959 27.736 -5.845 -4.208 -1.582 1.003 O DGV 20 DGV CD C16 C 0 1 N N N -7.212 27.126 -8.414 -7.178 -1.610 -0.944 CD DGV 21 DGV CG C17 C 0 1 N N N -8.119 27.723 -9.554 -6.740 -2.796 -1.839 CG DGV 22 DGV CB C18 C 0 1 N N N -9.487 27.987 -8.862 -5.234 -2.916 -1.486 CB DGV 23 DGV CA C19 C 0 1 N N R -9.337 27.425 -7.465 -4.809 -1.448 -1.275 CA DGV 24 DGV N N3 N 0 1 N N N -7.926 27.422 -7.197 -6.028 -0.680 -0.960 N DGV 25 DGV CAG C20 C 0 1 N N N -7.477 28.648 -6.602 -5.895 0.015 0.327 CAG DGV 26 DGV CAF C21 C 0 1 Y N N -7.240 28.719 -5.081 -6.951 1.085 0.432 CAF DGV 27 DGV CAE C22 C 0 1 Y N N -7.298 27.662 -4.338 -6.689 2.362 -0.028 CAE DGV 28 DGV CAD C23 C 0 1 Y N N -7.040 27.789 -2.817 -7.658 3.343 0.068 CAD DGV 29 DGV CAA C24 C 0 1 Y N N -6.769 28.944 -2.299 -8.889 3.047 0.623 CAA DGV 30 DGV CAB C25 C 0 1 Y N N -6.700 30.195 -3.187 -9.151 1.770 1.083 CAB DGV 31 DGV CAC C26 C 0 1 Y N N -6.917 30.092 -4.477 -8.184 0.788 0.983 CAC DGV 32 DGV H1 H1 H 0 1 N N N -10.547 33.911 5.454 7.305 2.748 -2.108 H1 DGV 33 DGV H2 H2 H 0 1 N N N -8.281 34.733 5.630 9.449 1.615 -1.684 H2 DGV 34 DGV H3 H3 H 0 1 N N N -6.750 34.585 3.755 9.522 -0.391 -0.259 H3 DGV 35 DGV H4 H4 H 0 1 N N N -11.039 32.056 1.282 5.171 -1.169 1.090 H4 DGV 36 DGV H5 H5 H 0 1 N N N -9.093 30.714 0.913 3.757 0.237 -1.222 H5 DGV 37 DGV H6 H6 H 0 1 N N N -8.325 32.038 -0.026 4.373 -1.433 -1.230 H6 DGV 38 DGV H7 H7 H 0 1 N N N -10.906 30.589 -0.684 1.931 -1.372 -0.766 H7 DGV 39 DGV H8 H8 H 0 1 N N N -9.319 30.386 -1.500 2.839 -2.014 0.624 H8 DGV 40 DGV H9 H9 H 0 1 N N N -9.634 34.256 -0.287 5.008 1.017 2.220 H9 DGV 41 DGV H10 H10 H 0 1 N N N -11.267 34.320 0.460 4.134 1.690 0.823 H10 DGV 42 DGV H11 H11 H 0 1 N N N -11.348 33.730 -2.030 3.197 -0.633 2.568 H11 DGV 43 DGV H12 H12 H 0 1 N N N -12.058 32.453 -0.985 2.552 1.025 2.608 H12 DGV 44 DGV H14 H14 H 0 1 N N N -11.801 32.195 -3.064 0.830 -1.413 1.885 H14 DGV 45 DGV H15 H15 H 0 1 N N N -11.492 30.583 -2.334 0.421 0.307 2.095 H15 DGV 46 DGV H16 H16 H 0 1 N N N -9.281 30.494 -3.593 -0.290 0.427 -0.278 H16 DGV 47 DGV H17 H17 H 0 1 N N N -9.720 32.038 -4.400 0.119 -1.292 -0.488 H17 DGV 48 DGV H18 H18 H 0 1 N N N -11.720 31.020 -5.418 -1.538 -1.899 1.253 H18 DGV 49 DGV H19 H19 H 0 1 N N N -11.513 29.522 -4.448 -1.947 -0.180 1.463 H19 DGV 50 DGV H20 H20 H 0 1 N N N -9.395 30.388 -6.442 -2.252 -0.840 -1.266 H20 DGV 51 DGV H21 H21 H 0 1 N N N -7.092 26.040 -8.541 -8.062 -1.127 -1.360 H21 DGV 52 DGV H22 H22 H 0 1 N N N -6.223 27.607 -8.412 -7.376 -1.951 0.072 H22 DGV 53 DGV H23 H23 H 0 1 N N N -8.232 27.003 -10.378 -7.278 -3.706 -1.571 H23 DGV 54 DGV H24 H24 H 0 1 N N N -7.691 28.660 -9.941 -6.877 -2.560 -2.894 H24 DGV 55 DGV H25 H25 H 0 1 N N N -9.699 29.066 -8.824 -5.097 -3.492 -0.571 H25 DGV 56 DGV H26 H26 H 0 1 N N N -10.297 27.473 -9.400 -4.680 -3.363 -2.311 H26 DGV 57 DGV H27 H27 H 0 1 N N N -9.745 26.404 -7.429 -4.351 -1.060 -2.185 H27 DGV 58 DGV H29 H29 H 0 1 N N N -6.523 28.906 -7.085 -6.020 -0.700 1.141 H29 DGV 59 DGV H30 H30 H 0 1 N N N -8.229 29.413 -6.843 -4.907 0.471 0.393 H30 DGV 60 DGV H31 H31 H 0 1 N N N -7.524 26.700 -4.774 -5.728 2.593 -0.462 H31 DGV 61 DGV H32 H32 H 0 1 N N N -7.086 26.913 -2.187 -7.453 4.341 -0.291 H32 DGV 62 DGV H33 H33 H 0 1 N N N -6.591 29.028 -1.237 -9.646 3.814 0.699 H33 DGV 63 DGV H34 H34 H 0 1 N N N -6.474 31.157 -2.751 -10.112 1.539 1.517 H34 DGV 64 DGV H35 H35 H 0 1 N N N -6.869 30.967 -5.109 -8.390 -0.211 1.338 H35 DGV 65 # 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 DGV CG CB SING N N 1 DGV CG CD SING N N 2 DGV CB CA SING N N 3 DGV CD N SING N N 4 DGV CA N SING N N 5 DGV CA C SING N N 6 DGV N CAG SING N N 7 DGV CAG CAF SING N N 8 DGV C NAO SING N N 9 DGV C O DOUB N N 10 DGV NAO CAP SING N N 11 DGV CAF CAC DOUB Y N 12 DGV CAF CAE SING Y N 13 DGV CAP CAQ SING N N 14 DGV CAC CAB SING Y N 15 DGV CAE CAD DOUB Y N 16 DGV CAQ CAR SING N N 17 DGV CAB CAA DOUB Y N 18 DGV CAD CAA SING Y N 19 DGV CAR NAS SING N N 20 DGV NAS CAV SING N N 21 DGV NAS CAT SING N N 22 DGV CAV CAW SING N N 23 DGV CAT CAU SING N N 24 DGV CAW CAX SING N N 25 DGV CAU CAX SING N N 26 DGV CAX CAZ SING N N 27 DGV CLBC CBD SING N N 28 DGV CAZ CBD DOUB Y N 29 DGV CAZ CBA SING Y N 30 DGV CBD CBE SING Y N 31 DGV CLAY CBA SING N N 32 DGV CBA CBB DOUB Y N 33 DGV CBE CBF DOUB Y N 34 DGV CBB CBF SING Y N 35 DGV CBB H1 SING N N 36 DGV CBF H2 SING N N 37 DGV CBE H3 SING N N 38 DGV CAX H4 SING N N 39 DGV CAU H5 SING N N 40 DGV CAU H6 SING N N 41 DGV CAT H7 SING N N 42 DGV CAT H8 SING N N 43 DGV CAW H9 SING N N 44 DGV CAW H10 SING N N 45 DGV CAV H11 SING N N 46 DGV CAV H12 SING N N 47 DGV CAR H14 SING N N 48 DGV CAR H15 SING N N 49 DGV CAQ H16 SING N N 50 DGV CAQ H17 SING N N 51 DGV CAP H18 SING N N 52 DGV CAP H19 SING N N 53 DGV NAO H20 SING N N 54 DGV CD H21 SING N N 55 DGV CD H22 SING N N 56 DGV CG H23 SING N N 57 DGV CG H24 SING N N 58 DGV CB H25 SING N N 59 DGV CB H26 SING N N 60 DGV CA H27 SING N N 61 DGV CAG H29 SING N N 62 DGV CAG H30 SING N N 63 DGV CAE H31 SING N N 64 DGV CAD H32 SING N N 65 DGV CAA H33 SING N N 66 DGV CAB H34 SING N N 67 DGV CAC H35 SING N N 68 # 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 DGV SMILES ACDLabs 12.01 "Clc1cccc(Cl)c1C2CCN(CC2)CCCNC(=O)C3CCCN3Cc4ccccc4" DGV InChI InChI 1.03 "InChI=1S/C26H33Cl2N3O/c27-22-9-4-10-23(28)25(22)21-12-17-30(18-13-21)15-6-14-29-26(32)24-11-5-16-31(24)19-20-7-2-1-3-8-20/h1-4,7-10,21,24H,5-6,11-19H2,(H,29,32)/t24-/m1/s1" DGV InChIKey InChI 1.03 UWHDLFOAIARROU-XMMPIXPASA-N DGV SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(Cl)c1[C@@H]2CCN(CCCNC(=O)[C@H]3CCCN3Cc4ccccc4)CC2" DGV SMILES CACTVS 3.385 "Clc1cccc(Cl)c1[CH]2CCN(CCCNC(=O)[CH]3CCCN3Cc4ccccc4)CC2" DGV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CN2CCC[C@@H]2C(=O)NCCCN3CCC(CC3)c4c(cccc4Cl)Cl" DGV SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CN2CCCC2C(=O)NCCCN3CCC(CC3)c4c(cccc4Cl)Cl" # 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 DGV "SYSTEMATIC NAME" ACDLabs 12.01 "1-benzyl-N-{3-[4-(2,6-dichlorophenyl)piperidin-1-yl]propyl}-D-prolinamide" DGV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-N-[3-[4-[2,6-bis(chloranyl)phenyl]piperidin-1-yl]propyl]-1-(phenylmethyl)pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DGV "Create component" 2015-09-11 RCSB DGV "Other modification" 2015-09-15 RCSB DGV "Initial release" 2015-10-21 RCSB #