data_45S # _chem_comp.id 45S _chem_comp.name "N-[2-(aminomethyl)-5-chlorobenzyl]-1-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-26 _chem_comp.pdbx_modified_date 2015-06-12 _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 374.865 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 45S _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 4YES _chem_comp.pdbx_subcomponent_list "5M1 PRO 00T" _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 45S C10 C7 C 0 1 N N N 4.220 19.817 49.552 -3.120 0.912 0.139 C10 5M1 1 45S C12 C8 C 0 1 Y N N 3.492 18.929 48.685 -4.557 0.940 -0.151 C12 5M1 2 45S O11 O2 O 0 1 N N N 5.336 20.147 49.181 -2.426 1.875 -0.129 O11 5M1 3 45S C22 C16 C 0 1 Y N N 2.165 18.550 48.622 -5.231 1.928 -0.837 C22 5M1 4 45S C23 C17 C 0 1 Y N N 2.016 17.662 47.528 -6.577 1.553 -0.881 C23 5M1 5 45S C24 C18 C 0 1 Y N N 3.254 17.541 46.935 -6.700 0.368 -0.236 C24 5M1 6 45S N25 N4 N 0 1 Y N N 4.128 18.305 47.653 -5.479 -0.018 0.208 N25 5M1 7 45S C26 C19 C 0 1 N N N 3.712 16.767 45.777 -7.983 -0.399 -0.048 C26 5M1 8 45S N3 N1 N 0 1 N N N 3.651 20.256 50.735 -2.568 -0.179 0.706 N PRO 9 45S C4 C3 C 0 1 N N S 4.195 21.356 51.506 -1.173 -0.299 1.156 CA PRO 10 45S C6 C5 C 0 1 N N N 5.695 21.239 51.573 -0.240 -0.079 -0.006 C PRO 11 45S O8 O1 O 0 1 N N N 6.295 20.229 51.924 -0.688 0.156 -1.109 O PRO 12 45S C5 C4 C 0 1 N N N 3.580 21.161 52.873 -0.992 -1.727 1.712 CB PRO 13 45S C1 C1 C 0 1 N N N 2.226 20.549 52.586 -2.139 -2.515 1.026 CG PRO 14 45S C2 C2 C 0 1 N N N 2.485 19.683 51.379 -3.265 -1.449 0.983 CD PRO 15 45S N7 N2 N 0 1 N N N 6.312 22.400 51.147 1.094 -0.143 0.179 N19 00T 16 45S C9 C6 C 0 1 N N N 7.743 22.527 51.263 2.002 0.071 -0.950 C10 00T 17 45S C13 C9 C 0 1 Y N N 8.498 22.528 49.972 3.428 -0.053 -0.479 C6 00T 18 45S C14 C10 C 0 1 Y N N 9.198 21.423 49.520 3.992 -1.303 -0.307 C5 00T 19 45S C20 C15 C 0 1 N N N 9.206 20.130 50.278 3.181 -2.541 -0.590 C32 00T 20 45S N21 N3 N 0 1 N N N 8.208 19.180 49.709 3.158 -2.791 -2.037 N33 00T 21 45S C15 C11 C 0 1 Y N N 9.924 21.461 48.348 5.301 -1.418 0.125 C4 00T 22 45S C16 C12 C 0 1 Y N N 9.972 22.634 47.608 6.045 -0.283 0.385 C3 00T 23 45S C17 C13 C 0 1 Y N N 9.250 23.727 48.040 5.481 0.969 0.213 C2 00T 24 45S CL CL1 CL 0 0 N N N 9.271 25.170 47.054 6.415 2.395 0.540 CL1 00T 25 45S C18 C14 C 0 1 Y N N 8.529 23.690 49.216 4.173 1.083 -0.225 C7 00T 26 45S H19 H19 H 0 1 N N N 1.380 18.874 49.289 -4.800 2.824 -1.260 H19 5M1 27 45S H20 H20 H 0 1 N N N 1.105 17.173 47.218 -7.378 2.108 -1.348 H20 5M1 28 45S H21 H21 H 0 1 N N N 5.103 18.395 47.450 -5.286 -0.832 0.699 H21 5M1 29 45S H22 H22 H 0 1 N N N 3.620 17.378 44.867 -8.125 -1.082 -0.885 H22 5M1 30 45S H23 H23 H 0 1 N N N 4.764 16.480 45.921 -7.934 -0.967 0.881 H23 5M1 31 45S H24 H24 H 0 1 N N N 3.096 15.862 45.674 -8.820 0.298 -0.003 H24 5M1 32 45S H5 H5 H 0 1 N N N 3.900 22.328 51.085 -0.973 0.432 1.939 HA PRO 33 45S H6 H6 H 0 1 N N N 3.471 22.124 53.393 -0.021 -2.132 1.426 HB2 PRO 34 45S H7 H7 H 0 1 N N N 4.194 20.482 53.484 -1.108 -1.737 2.795 HB3 PRO 35 45S H1 H1 H 0 1 N N N 1.482 21.327 52.360 -1.858 -2.827 0.020 HG2 PRO 36 45S H2 H2 H 0 1 N N N 1.878 19.945 53.437 -2.435 -3.372 1.630 HG3 PRO 37 45S H3 H3 H 0 1 N N N 2.686 18.646 51.686 -3.780 -1.403 1.943 HD2 PRO 38 45S H4 H4 H 0 1 N N N 1.621 19.703 50.699 -3.970 -1.673 0.183 HD3 PRO 39 45S H13 H13 H 0 1 N N N 5.770 23.146 50.761 1.452 -0.331 1.061 HN19 00T 40 45S H8 H8 H 0 1 N N N 8.110 21.685 51.869 1.807 -0.676 -1.719 H10 00T 41 45S H9 H9 H 0 1 N N N 7.958 23.473 51.782 1.841 1.067 -1.362 H10A 00T 42 45S H14 H14 H 0 1 N N N 10.208 19.681 50.216 3.630 -3.394 -0.081 H32 00T 43 45S H15 H15 H 0 1 N N N 8.957 20.327 51.331 2.162 -2.398 -0.229 H32A 00T 44 45S H16 H16 H 0 1 N N N 8.228 18.325 50.227 2.620 -3.617 -2.253 HN33 00T 45 45S H17 H17 H 0 1 N N N 7.294 19.583 49.766 2.806 -1.989 -2.537 HN3A 00T 46 45S H10 H10 H 0 1 N N N 10.452 20.583 48.008 5.741 -2.395 0.259 H4 00T 47 45S H11 H11 H 0 1 N N N 10.566 22.690 46.708 7.067 -0.373 0.723 H3 00T 48 45S H12 H12 H 0 1 N N N 7.990 24.565 49.547 3.734 2.060 -0.363 H7 00T 49 # 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 45S C1 C2 SING N N 1 45S C1 C5 SING N N 2 45S C2 N3 SING N N 3 45S N3 C10 SING N N 4 45S N3 C4 SING N N 5 45S C4 C5 SING N N 6 45S C4 C6 SING N N 7 45S C6 O8 DOUB N N 8 45S C6 N7 SING N N 9 45S C9 C13 SING N N 10 45S C9 N7 SING N N 11 45S C10 C12 SING N N 12 45S C10 O11 DOUB N N 13 45S C12 C22 DOUB Y N 14 45S C12 N25 SING Y N 15 45S C13 C14 DOUB Y N 16 45S C13 C18 SING Y N 17 45S C14 C15 SING Y N 18 45S C14 C20 SING N N 19 45S C15 C16 DOUB Y N 20 45S C16 C17 SING Y N 21 45S C17 CL SING N N 22 45S C17 C18 DOUB Y N 23 45S C20 N21 SING N N 24 45S C22 C23 SING Y N 25 45S C23 C24 DOUB Y N 26 45S C24 C26 SING N N 27 45S C24 N25 SING Y N 28 45S C1 H1 SING N N 29 45S C1 H2 SING N N 30 45S C2 H3 SING N N 31 45S C2 H4 SING N N 32 45S C4 H5 SING N N 33 45S C5 H6 SING N N 34 45S C5 H7 SING N N 35 45S C9 H8 SING N N 36 45S C9 H9 SING N N 37 45S C15 H10 SING N N 38 45S C16 H11 SING N N 39 45S C18 H12 SING N N 40 45S N7 H13 SING N N 41 45S C20 H14 SING N N 42 45S C20 H15 SING N N 43 45S N21 H16 SING N N 44 45S N21 H17 SING N N 45 45S C22 H19 SING N N 46 45S C23 H20 SING N N 47 45S N25 H21 SING N N 48 45S C26 H22 SING N N 49 45S C26 H23 SING N N 50 45S C26 H24 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 45S SMILES ACDLabs 12.01 "C(c1ccc(C)n1)(=O)N2C(CCC2)C(=O)NCc3c(ccc(Cl)c3)CN" 45S InChI InChI 1.03 "InChI=1S/C19H23ClN4O2/c1-12-4-7-16(23-12)19(26)24-8-2-3-17(24)18(25)22-11-14-9-15(20)6-5-13(14)10-21/h4-7,9,17,23H,2-3,8,10-11,21H2,1H3,(H,22,25)/t17-/m0/s1" 45S InChIKey InChI 1.03 BBKKBBGFERPRGT-KRWDZBQOSA-N 45S SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]c(cc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN" 45S SMILES CACTVS 3.385 "Cc1[nH]c(cc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN" 45S SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc([nH]1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3CN)Cl" 45S SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc([nH]1)C(=O)N2CCCC2C(=O)NCc3cc(ccc3CN)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 45S "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(aminomethyl)-5-chlorobenzyl]-1-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide" 45S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(5-methyl-1H-pyrrol-2-yl)carbonyl]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 45S "Create component" 2015-02-26 RCSB 45S "Modify subcomponent list" 2015-02-26 RCSB 45S "Initial release" 2015-06-17 RCSB #