data_1C1 # _chem_comp.id 1C1 _chem_comp.name ;amino({[(1R,2R)-1-({[(4-chloro-3-fluorophenyl)amino](oxo)acetyl}amino)-2,3-dihydro-1H-inden-2-yl]methyl}amino)methanimi nium ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 Cl F N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;[amino({[(1R,2R)-1-{[(4-chloro-3- fluorophenyl)carbamoyl]formamido}-2,3-dihydro-1H- inden-2-yl]methyl}amino)methylidene]azanium ; _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2012-11-30 _chem_comp.pdbx_modified_date 2020-06-17 _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 404.846 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1C1 _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 4I53 _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 1C1 N01 N01 N 0 1 N N N -22.927 2.037 18.110 -4.938 4.096 -1.000 N01 1C1 1 1C1 C02 C02 C 0 1 N N N -22.165 1.336 17.291 -5.343 3.601 0.168 C02 1C1 2 1C1 N03 N03 N 0 1 N N N -20.810 0.880 17.582 -4.877 2.388 0.595 N03 1C1 3 1C1 C04 C04 C 0 1 N N N -20.018 1.219 18.758 -3.931 1.634 -0.233 C04 1C1 4 1C1 C05 C05 C 0 1 N N R -19.711 -0.005 19.601 -3.571 0.323 0.470 C05 1C1 5 1C1 C06 C06 C 0 1 N N N -18.380 0.134 20.280 -4.799 -0.609 0.555 C06 1C1 6 1C1 C07 C07 C 0 1 Y N N -18.730 0.385 21.724 -4.246 -2.008 0.391 C07 1C1 7 1C1 C08 C08 C 0 1 Y N N -17.835 0.767 22.841 -4.810 -3.237 0.689 C08 1C1 8 1C1 C09 C09 C 0 1 Y N N -18.395 0.904 24.120 -4.107 -4.401 0.451 C09 1C1 9 1C1 C10 C10 C 0 1 Y N N -19.757 0.742 24.358 -2.835 -4.341 -0.089 C10 1C1 10 1C1 C11 C11 C 0 1 Y N N -20.625 0.398 23.308 -2.271 -3.117 -0.387 C11 1C1 11 1C1 C12 C12 C 0 1 Y N N -20.043 0.224 21.944 -2.974 -1.948 -0.148 C12 1C1 12 1C1 C13 C13 C 0 1 N N R -20.694 -0.160 20.649 -2.586 -0.504 -0.383 C13 1C1 13 1C1 N14 N14 N 0 1 N N N -21.077 -1.540 20.771 -1.209 -0.269 0.059 N14 1C1 14 1C1 C15 C15 C 0 1 N N N -22.286 -2.131 20.247 -0.185 -0.454 -0.797 C15 1C1 15 1C1 O16 O16 O 0 1 N N N -23.188 -1.503 19.804 -0.404 -0.814 -1.935 O16 1C1 16 1C1 C17 C17 C 0 1 N N N -22.501 -3.522 20.654 1.218 -0.214 -0.346 C17 1C1 17 1C1 O18 O18 O 0 1 N N N -21.705 -4.016 21.419 1.436 0.146 0.792 O18 1C1 18 1C1 N19 N19 N 0 1 N N N -23.469 -4.241 19.880 2.242 -0.399 -1.202 N19 1C1 19 1C1 C20 C20 C 0 1 Y N N -23.666 -5.662 19.867 3.546 -0.083 -0.811 C20 1C1 20 1C1 C21 C21 C 0 1 Y N N -23.371 -6.384 20.897 3.946 -0.285 0.503 C21 1C1 21 1C1 C22 C22 C 0 1 Y N N -23.715 -7.699 21.065 5.237 0.028 0.888 C22 1C1 22 1C1 F23 F23 F 0 1 N N N -23.380 -8.399 22.107 5.628 -0.168 2.166 F23 1C1 23 1C1 C24 C24 C 0 1 Y N N -24.441 -8.245 19.956 6.130 0.544 -0.039 C24 1C1 24 1C1 CL1 CL1 CL 0 0 N N N -24.880 -9.878 20.086 7.751 0.936 0.445 CL1 1C1 25 1C1 C26 C26 C 0 1 Y N N -24.753 -7.444 18.842 5.732 0.746 -1.348 C26 1C1 26 1C1 C27 C27 C 0 1 Y N N -24.339 -6.152 18.841 4.446 0.428 -1.738 C27 1C1 27 1C1 N28 N28 N 1 1 N N N -22.673 1.042 16.148 -6.203 4.286 0.920 N28 1C1 28 1C1 H1 H1 H 0 1 N N N -22.584 2.297 19.013 -4.312 3.597 -1.548 H1 1C1 29 1C1 H2 H2 H 0 1 N N N -23.847 2.308 17.828 -5.272 4.954 -1.305 H2 1C1 30 1C1 H3 H3 H 0 1 N N N -20.383 0.276 16.909 -5.172 2.027 1.445 H3 1C1 31 1C1 H4 H4 H 0 1 N N N -19.071 1.673 18.431 -4.388 1.415 -1.198 H4 1C1 32 1C1 H5 H5 H 0 1 N N N -20.579 1.941 19.369 -3.028 2.225 -0.383 H5 1C1 33 1C1 H6 H6 H 0 1 N N N -19.701 -0.895 18.955 -3.162 0.517 1.461 H6 1C1 34 1C1 H7 H7 H 0 1 N N N -17.790 -0.788 20.176 -5.285 -0.506 1.525 H7 1C1 35 1C1 H8 H8 H 0 1 N N N -17.815 0.980 19.862 -5.501 -0.383 -0.247 H8 1C1 36 1C1 H9 H9 H 0 1 N N N -16.781 0.935 22.675 -5.803 -3.285 1.111 H9 1C1 37 1C1 H10 H10 H 0 1 N N N -17.746 1.144 24.950 -4.550 -5.358 0.685 H10 1C1 38 1C1 H11 H11 H 0 1 N N N -20.148 0.881 25.355 -2.284 -5.251 -0.276 H11 1C1 39 1C1 H12 H12 H 0 1 N N N -21.682 0.263 23.482 -1.277 -3.070 -0.808 H12 1C1 40 1C1 H13 H13 H 0 1 N N N -21.571 0.478 20.462 -2.692 -0.249 -1.438 H13 1C1 41 1C1 H14 H14 H 0 1 N N N -20.450 -2.145 21.263 -1.035 0.019 0.969 H14 1C1 42 1C1 H15 H15 H 0 1 N N N -24.067 -3.698 19.290 2.074 -0.751 -2.091 H15 1C1 43 1C1 H16 H16 H 0 1 N N N -22.808 -5.913 21.689 3.249 -0.687 1.225 H16 1C1 44 1C1 H17 H17 H 0 1 N N N -25.308 -7.848 18.008 6.430 1.147 -2.068 H17 1C1 45 1C1 H18 H18 H 0 1 N N N -24.561 -5.519 17.995 4.137 0.586 -2.761 H18 1C1 46 1C1 H19 H19 H 0 1 N N N -23.599 1.343 15.920 -6.534 5.146 0.617 H19 1C1 47 1C1 H20 H20 H 0 1 N N N -22.142 0.513 15.486 -6.497 3.925 1.770 H20 1C1 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 1C1 N28 C02 DOUB N N 1 1C1 C02 N03 SING N N 2 1C1 C02 N01 SING N N 3 1C1 N03 C04 SING N N 4 1C1 C04 C05 SING N N 5 1C1 C27 C26 DOUB Y N 6 1C1 C27 C20 SING Y N 7 1C1 C26 C24 SING Y N 8 1C1 C05 C06 SING N N 9 1C1 C05 C13 SING N N 10 1C1 O16 C15 DOUB N N 11 1C1 C20 N19 SING N N 12 1C1 C20 C21 DOUB Y N 13 1C1 N19 C17 SING N N 14 1C1 C24 CL1 SING N N 15 1C1 C24 C22 DOUB Y N 16 1C1 C15 C17 SING N N 17 1C1 C15 N14 SING N N 18 1C1 C06 C07 SING N N 19 1C1 C13 N14 SING N N 20 1C1 C13 C12 SING N N 21 1C1 C17 O18 DOUB N N 22 1C1 C21 C22 SING Y N 23 1C1 C22 F23 SING N N 24 1C1 C07 C12 DOUB Y N 25 1C1 C07 C08 SING Y N 26 1C1 C12 C11 SING Y N 27 1C1 C08 C09 DOUB Y N 28 1C1 C11 C10 DOUB Y N 29 1C1 C09 C10 SING Y N 30 1C1 N01 H1 SING N N 31 1C1 N01 H2 SING N N 32 1C1 N03 H3 SING N N 33 1C1 C04 H4 SING N N 34 1C1 C04 H5 SING N N 35 1C1 C05 H6 SING N N 36 1C1 C06 H7 SING N N 37 1C1 C06 H8 SING N N 38 1C1 C08 H9 SING N N 39 1C1 C09 H10 SING N N 40 1C1 C10 H11 SING N N 41 1C1 C11 H12 SING N N 42 1C1 C13 H13 SING N N 43 1C1 N14 H14 SING N N 44 1C1 N19 H15 SING N N 45 1C1 C21 H16 SING N N 46 1C1 C26 H17 SING N N 47 1C1 C27 H18 SING N N 48 1C1 N28 H19 SING N N 49 1C1 N28 H20 SING N N 50 # # 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 1C1 SMILES ACDLabs 12.01 "Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3CNC(=[NH2+])\N" 1C1 InChI InChI 1.03 "InChI=1S/C19H19ClFN5O2/c20-14-6-5-12(8-15(14)21)25-17(27)18(28)26-16-11(9-24-19(22)23)7-10-3-1-2-4-13(10)16/h1-6,8,11,16H,7,9H2,(H,25,27)(H,26,28)(H4,22,23,24)/p+1/t11-,16-/m1/s1" 1C1 InChIKey InChI 1.03 PZYMVIYVOCOSHZ-BDJLRTHQSA-O 1C1 SMILES_CANONICAL CACTVS 3.370 "NC(=[NH2+])NC[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3" 1C1 SMILES CACTVS 3.370 "NC(=[NH2+])NC[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3" 1C1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C[C@@H]([C@H]2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=[NH2+])N" 1C1 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=[NH2+])N" # # 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 1C1 "SYSTEMATIC NAME" ACDLabs 12.01 "amino({[(1R,2R)-1-({[(4-chloro-3-fluorophenyl)amino](oxo)acetyl}amino)-2,3-dihydro-1H-inden-2-yl]methyl}amino)methaniminium" 1C1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[[(1R,2R)-1-[[2-[(4-chloranyl-3-fluoranyl-phenyl)amino]-2-oxidanylidene-ethanoyl]amino]-2,3-dihydro-1H-inden-2-yl]methylamino]methylidene]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1C1 "Create component" 2012-11-30 RCSB 1C1 "Initial release" 2013-05-29 RCSB 1C1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1C1 _pdbx_chem_comp_synonyms.name "[amino({[(1R,2R)-1-{[(4-chloro-3- fluorophenyl)carbamoyl]formamido}-2,3-dihydro-1H- inden-2-yl]methyl}amino)methylidene]azanium" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##