data_0LL # _chem_comp.id 0LL _chem_comp.name "N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 Cl F N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-17 _chem_comp.pdbx_modified_date 2012-04-27 _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 347.771 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0LL _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 4DKP _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 0LL C13 C13 C 0 1 N N N -8.393 -33.341 0.398 -0.405 -0.432 -0.260 C13 0LL 1 0LL C15 C15 C 0 1 Y N N -6.166 -33.186 1.646 -2.696 -0.130 -0.820 C15 0LL 2 0LL C20 C20 C 0 1 Y N N -4.490 -32.375 3.802 -5.356 0.052 -0.072 C20 0LL 3 0LL C21 C21 C 0 1 Y N N -5.836 -32.657 4.002 -4.368 0.565 0.754 C21 0LL 4 0LL C22 C22 C 0 1 Y N N -6.677 -33.052 2.952 -3.039 0.470 0.385 C22 0LL 5 0LL C01 C01 C 0 1 Y N N -15.296 -33.833 -0.585 4.762 2.355 -1.251 C01 0LL 6 0LL C02 C02 C 0 1 Y N N -13.970 -34.236 -0.783 4.020 1.192 -1.327 C02 0LL 7 0LL C03 C03 C 0 1 Y N N -13.106 -33.496 -1.578 4.063 0.269 -0.295 C03 0LL 8 0LL C04 C04 C 0 1 Y N N -13.600 -32.316 -2.178 4.852 0.513 0.813 C04 0LL 9 0LL C05 C05 C 0 1 Y N N -14.921 -31.909 -1.989 5.595 1.680 0.888 C05 0LL 10 0LL C06 C06 C 0 1 Y N N -15.778 -32.674 -1.184 5.555 2.596 -0.145 C06 0LL 11 0LL C07 C07 C 0 1 N N S -11.632 -33.742 -1.918 3.356 -1.060 -0.138 C07 0LL 12 0LL C08 C08 C 0 1 N N S -11.397 -32.735 -3.122 4.130 -1.799 0.975 C08 0LL 13 0LL C09 C09 C 0 1 N N N -12.522 -31.664 -2.989 4.725 -0.632 1.794 C09 0LL 14 0LL N10 N10 N 0 1 N N N -11.476 -33.457 -4.398 5.196 -2.638 0.411 N10 0LL 15 0LL N11 N11 N 0 1 N N N -10.636 -33.470 -0.843 1.964 -0.850 0.265 N11 0LL 16 0LL C12 C12 C 0 1 N N N -9.269 -33.725 -0.851 1.015 -0.646 -0.670 C12 0LL 17 0LL N14 N14 N 0 1 N N N -7.005 -33.562 0.523 -1.353 -0.228 -1.196 N14 0LL 18 0LL O16 O16 O 0 1 N N N -9.023 -32.817 1.322 -0.706 -0.448 0.916 O16 0LL 19 0LL O17 O17 O 0 1 N N N -8.698 -34.258 -1.816 1.315 -0.636 -1.846 O17 0LL 20 0LL C18 C18 C 0 1 Y N N -4.792 -32.873 1.467 -3.689 -0.638 -1.648 C18 0LL 21 0LL C19 C19 C 0 1 Y N N -3.981 -32.490 2.531 -5.015 -0.545 -1.273 C19 0LL 22 0LL CL CL CL 0 0 N N N -3.511 -31.881 5.112 -7.024 0.172 0.393 CL 0LL 23 0LL F24 F24 F 0 1 N N N -6.347 -32.555 5.220 -4.705 1.159 1.920 F24 0LL 24 0LL H1 H1 H 0 1 N N N -7.720 -33.254 3.145 -2.269 0.860 1.033 H1 0LL 25 0LL H2 H2 H 0 1 N N N -15.949 -34.426 0.037 4.726 3.072 -2.057 H2 0LL 26 0LL H3 H3 H 0 1 N N N -13.613 -35.138 -0.309 3.404 1.002 -2.193 H3 0LL 27 0LL H4 H4 H 0 1 N N N -15.283 -31.008 -2.461 6.211 1.871 1.754 H4 0LL 28 0LL H5 H5 H 0 1 N N N -16.802 -32.366 -1.031 6.135 3.505 -0.084 H5 0LL 29 0LL H6 H6 H 0 1 N N N -11.510 -34.770 -2.290 3.399 -1.624 -1.069 H6 0LL 30 0LL H7 H7 H 0 1 N N N -10.415 -32.254 -3.005 3.450 -2.394 1.584 H7 0LL 31 0LL H8 H8 H 0 1 N N N -12.142 -30.769 -2.475 5.706 -0.904 2.182 H8 0LL 32 0LL H9 H9 H 0 1 N N N -12.904 -31.382 -3.981 4.055 -0.365 2.612 H9 0LL 33 0LL H10 H10 H 0 1 N N N -10.740 -34.133 -4.445 5.757 -3.050 1.141 H10 0LL 34 0LL H11 H11 H 0 1 N N N -12.359 -33.921 -4.464 4.815 -3.348 -0.196 H11 0LL 35 0LL H13 H13 H 0 1 N N N -10.997 -33.051 -0.010 1.724 -0.858 1.205 H13 0LL 36 0LL H14 H14 H 0 1 N N N -6.553 -34.025 -0.240 -1.104 -0.149 -2.130 H14 0LL 37 0LL H15 H15 H 0 1 N N N -4.365 -32.934 0.477 -3.424 -1.104 -2.586 H15 0LL 38 0LL H16 H16 H 0 1 N N N -2.936 -32.280 2.355 -5.787 -0.940 -1.917 H16 0LL 39 # 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 0LL N10 C08 SING N N 1 0LL C08 C09 SING N N 2 0LL C08 C07 SING N N 3 0LL C09 C04 SING N N 4 0LL C04 C05 DOUB Y N 5 0LL C04 C03 SING Y N 6 0LL C05 C06 SING Y N 7 0LL C07 C03 SING N N 8 0LL C07 N11 SING N N 9 0LL O17 C12 DOUB N N 10 0LL C03 C02 DOUB Y N 11 0LL C06 C01 DOUB Y N 12 0LL C12 N11 SING N N 13 0LL C12 C13 SING N N 14 0LL C02 C01 SING Y N 15 0LL C13 N14 SING N N 16 0LL C13 O16 DOUB N N 17 0LL N14 C15 SING N N 18 0LL C18 C15 DOUB Y N 19 0LL C18 C19 SING Y N 20 0LL C15 C22 SING Y N 21 0LL C19 C20 DOUB Y N 22 0LL C22 C21 DOUB Y N 23 0LL C20 C21 SING Y N 24 0LL C20 CL SING N N 25 0LL C21 F24 SING N N 26 0LL C22 H1 SING N N 27 0LL C01 H2 SING N N 28 0LL C02 H3 SING N N 29 0LL C05 H4 SING N N 30 0LL C06 H5 SING N N 31 0LL C07 H6 SING N N 32 0LL C08 H7 SING N N 33 0LL C09 H8 SING N N 34 0LL C09 H9 SING N N 35 0LL N10 H10 SING N N 36 0LL N10 H11 SING N N 37 0LL N11 H13 SING N N 38 0LL N14 H14 SING N N 39 0LL C18 H15 SING N N 40 0LL C19 H16 SING N N 41 # 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 0LL SMILES ACDLabs 12.01 "Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3N" 0LL InChI InChI 1.03 "InChI=1S/C17H15ClFN3O2/c18-12-6-5-10(8-13(12)19)21-16(23)17(24)22-15-11-4-2-1-3-9(11)7-14(15)20/h1-6,8,14-15H,7,20H2,(H,21,23)(H,22,24)/t14-,15-/m0/s1" 0LL InChIKey InChI 1.03 SCJMJOCYIDGAMT-GJZGRUSLSA-N 0LL SMILES_CANONICAL CACTVS 3.370 "N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3" 0LL SMILES CACTVS 3.370 "N[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3" 0LL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C[C@@H]([C@H]2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)N" 0LL SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)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 0LL "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide" 0LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N'-[(1S,2S)-2-azanyl-2,3-dihydro-1H-inden-1-yl]-N-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0LL "Create component" 2012-02-17 RCSB 0LL "Other modification" 2012-04-16 RCSB #