data_0LJ # _chem_comp.id 0LJ _chem_comp.name "N-[(1R,2R)-2-carbamimidamido-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 "C18 H17 Cl F N5 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 389.811 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0LJ _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 4DKR _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 0LJ C10 C10 C 0 1 N N N 27.510 -15.191 38.503 -1.051 0.069 -0.433 C10 0LJ 1 0LJ C15 C15 C 0 1 N N R 29.022 -15.289 34.976 2.764 0.049 -0.458 C15 0LJ 2 0LJ C17 C17 C 0 1 N N N 29.021 -15.448 32.673 4.129 0.239 1.514 C17 0LJ 3 0LJ C21 C21 C 0 1 Y N N 29.640 -12.908 32.247 4.577 -2.353 1.667 C21 0LJ 4 0LJ C22 C22 C 0 1 Y N N 29.925 -11.684 32.865 4.343 -3.594 1.104 C22 0LJ 5 0LJ C24 C24 C 0 1 Y N N 29.644 -12.708 35.042 3.011 -2.568 -0.598 C24 0LJ 6 0LJ C01 C01 C 0 1 Y N N 27.109 -15.394 43.455 -5.621 -1.079 -0.755 C01 0LJ 7 0LJ C02 C02 C 0 1 Y N N 25.762 -15.052 43.429 -6.005 -0.027 0.056 C02 0LJ 8 0LJ C03 C03 C 0 1 Y N N 25.116 -14.856 42.223 -5.080 0.931 0.438 C03 0LJ 9 0LJ C04 C04 C 0 1 Y N N 25.806 -15.002 41.038 -3.768 0.836 0.009 C04 0LJ 10 0LJ C05 C05 C 0 1 Y N N 27.155 -15.354 41.055 -3.381 -0.220 -0.805 C05 0LJ 11 0LJ C06 C06 C 0 1 Y N N 27.797 -15.539 42.269 -4.311 -1.181 -1.182 C06 0LJ 12 0LJ CL7 CL7 CL 0 0 N N N 24.893 -14.866 44.892 -7.651 0.094 0.596 CL7 0LJ 13 0LJ F08 F08 F 0 1 N N N 23.828 -14.529 42.212 -5.458 1.958 1.230 F08 0LJ 14 0LJ N09 N09 N 0 1 N N N 27.941 -15.503 39.842 -2.057 -0.319 -1.241 N09 0LJ 15 0LJ O11 O11 O 0 1 N N N 26.391 -14.782 38.244 -1.297 0.583 0.639 O11 0LJ 16 0LJ C12 C12 C 0 1 N N N 28.508 -15.398 37.361 0.367 -0.137 -0.854 C12 0LJ 17 0LJ N13 N13 N 0 1 N N N 28.115 -15.111 36.014 1.373 0.252 -0.045 N13 0LJ 18 0LJ O14 O14 O 0 1 N N N 29.652 -15.817 37.605 0.614 -0.655 -1.923 O14 0LJ 19 0LJ C16 C16 C 0 1 N N R 28.382 -15.997 33.847 3.690 1.045 0.272 C16 0LJ 20 0LJ C18 C18 C 0 1 Y N N 29.355 -14.042 33.031 4.027 -1.217 1.098 C18 0LJ 21 0LJ C19 C19 C 0 1 Y N N 29.360 -13.942 34.415 3.243 -1.324 -0.035 C19 0LJ 22 0LJ N20 N20 N 0 1 N N N 28.654 -17.393 33.952 4.846 1.388 -0.560 N20 0LJ 23 0LJ C23 C23 C 0 1 Y N N 29.925 -11.585 34.263 3.559 -3.701 -0.030 C23 0LJ 24 0LJ C25 C25 C 0 1 N N N 27.742 -18.337 33.410 5.569 2.527 -0.296 C25 0LJ 25 0LJ N26 N26 N 0 1 N N N 26.654 -17.920 32.810 5.227 3.301 0.696 N26 0LJ 26 0LJ N27 N27 N 0 1 N N N 27.991 -19.615 33.509 6.653 2.850 -1.077 N27 0LJ 27 0LJ H1 H1 H 0 1 N N N 29.933 -15.813 35.302 2.859 0.166 -1.538 H1 0LJ 28 0LJ H2 H2 H 0 1 N N N 28.336 -15.475 31.813 5.157 0.485 1.781 H2 0LJ 29 0LJ H3 H3 H 0 1 N N N 29.934 -16.012 32.432 3.461 0.441 2.351 H3 0LJ 30 0LJ H4 H4 H 0 1 N N N 29.639 -12.982 31.170 5.189 -2.271 2.553 H4 0LJ 31 0LJ H5 H5 H 0 1 N N N 30.145 -10.815 32.263 4.773 -4.479 1.549 H5 0LJ 32 0LJ H6 H6 H 0 1 N N N 29.644 -12.634 36.119 2.398 -2.652 -1.483 H6 0LJ 33 0LJ H7 H7 H 0 1 N N N 27.613 -15.545 44.398 -6.344 -1.824 -1.052 H7 0LJ 34 0LJ H8 H8 H 0 1 N N N 25.301 -14.844 40.096 -3.047 1.584 0.303 H8 0LJ 35 0LJ H9 H9 H 0 1 N N N 28.845 -15.799 42.286 -4.012 -2.003 -1.815 H9 0LJ 36 0LJ H10 H10 H 0 1 N N N 28.871 -15.856 39.947 -1.862 -0.668 -2.125 H10 0LJ 37 0LJ H11 H11 H 0 1 N N N 27.190 -14.783 35.821 1.177 0.666 0.809 H11 0LJ 38 0LJ H12 H12 H 0 1 N N N 27.300 -15.801 33.834 3.142 1.940 0.565 H12 0LJ 39 0LJ H13 H13 H 0 1 N N N 29.487 -17.707 34.407 5.100 0.813 -1.298 H13 0LJ 40 0LJ H14 H14 H 0 1 N N N 30.143 -10.639 34.737 3.376 -4.669 -0.470 H14 0LJ 41 0LJ H15 H15 H 0 1 N N N 26.589 -16.922 32.803 4.462 3.073 1.247 H15 0LJ 42 0LJ H16 H16 H 0 1 N N N 28.823 -19.928 33.966 6.908 2.274 -1.815 H16 0LJ 43 0LJ H17 H17 H 0 1 N N N 27.349 -20.280 33.128 7.164 3.653 -0.891 H17 0LJ 44 # 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 0LJ C21 C22 DOUB Y N 1 0LJ C21 C18 SING Y N 2 0LJ C17 C18 SING N N 3 0LJ C17 C16 SING N N 4 0LJ N26 C25 DOUB N N 5 0LJ C22 C23 SING Y N 6 0LJ C18 C19 DOUB Y N 7 0LJ C25 N27 SING N N 8 0LJ C25 N20 SING N N 9 0LJ C16 N20 SING N N 10 0LJ C16 C15 SING N N 11 0LJ C23 C24 DOUB Y N 12 0LJ C19 C15 SING N N 13 0LJ C19 C24 SING Y N 14 0LJ C15 N13 SING N N 15 0LJ N13 C12 SING N N 16 0LJ C12 O14 DOUB N N 17 0LJ C12 C10 SING N N 18 0LJ O11 C10 DOUB N N 19 0LJ C10 N09 SING N N 20 0LJ N09 C05 SING N N 21 0LJ C04 C05 DOUB Y N 22 0LJ C04 C03 SING Y N 23 0LJ C05 C06 SING Y N 24 0LJ F08 C03 SING N N 25 0LJ C03 C02 DOUB Y N 26 0LJ C06 C01 DOUB Y N 27 0LJ C02 C01 SING Y N 28 0LJ C02 CL7 SING N N 29 0LJ C15 H1 SING N N 30 0LJ C17 H2 SING N N 31 0LJ C17 H3 SING N N 32 0LJ C21 H4 SING N N 33 0LJ C22 H5 SING N N 34 0LJ C24 H6 SING N N 35 0LJ C01 H7 SING N N 36 0LJ C04 H8 SING N N 37 0LJ C06 H9 SING N N 38 0LJ N09 H10 SING N N 39 0LJ N13 H11 SING N N 40 0LJ C16 H12 SING N N 41 0LJ N20 H13 SING N N 42 0LJ C23 H14 SING N N 43 0LJ N26 H15 SING N N 44 0LJ N27 H16 SING N N 45 0LJ N27 H17 SING N N 46 # 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 0LJ SMILES ACDLabs 12.01 "Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N" 0LJ InChI InChI 1.03 "InChI=1S/C18H17ClFN5O2/c19-12-6-5-10(8-13(12)20)23-16(26)17(27)25-15-11-4-2-1-3-9(11)7-14(15)24-18(21)22/h1-6,8,14-15H,7H2,(H,23,26)(H,25,27)(H4,21,22,24)/t14-,15-/m1/s1" 0LJ InChIKey InChI 1.03 ICNIHLCRBSFIFO-HUUCEWRRSA-N 0LJ SMILES_CANONICAL CACTVS 3.370 "NC(=N)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3" 0LJ SMILES CACTVS 3.370 "NC(=N)N[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3" 0LJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/N)\N[C@@H]1Cc2ccccc2[C@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl" 0LJ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)NC(=N)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 0LJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide" 0LJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N'-[(1R,2R)-2-carbamimidamido-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 0LJ "Create component" 2012-02-17 RCSB 0LJ "Other modification" 2012-04-16 RCSB #