data_0LK # _chem_comp.id 0LK _chem_comp.name "N-[(1S,2S)-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 0LK _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 4DKQ _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 0LK C13 C13 C 0 1 N N N -3.826 -15.860 13.835 -0.864 -0.169 0.119 C13 0LK 1 0LK C15 C15 C 0 1 Y N N -4.055 -15.773 16.236 -3.219 -0.350 0.390 C15 0LK 2 0LK C20 C20 C 0 1 Y N N -5.428 -15.251 18.717 -5.795 0.071 -0.534 C20 0LK 3 0LK C21 C21 C 0 1 Y N N -6.143 -15.369 17.540 -5.524 0.158 0.822 C21 0LK 4 0LK C22 C22 C 0 1 Y N N -5.486 -15.623 16.293 -4.238 -0.052 1.286 C22 0LK 5 0LK C01 C01 C 0 1 Y N N -4.784 -15.091 7.193 3.589 -3.808 -0.083 C01 0LK 6 0LK C02 C02 C 0 1 Y N N -4.190 -15.827 8.264 2.884 -2.669 0.255 C02 0LK 7 0LK C03 C03 C 0 1 Y N N -3.257 -15.232 9.049 3.482 -1.424 0.154 C03 0LK 8 0LK C04 C04 C 0 1 Y N N -2.902 -13.917 8.784 4.788 -1.322 -0.286 C04 0LK 9 0LK C05 C05 C 0 1 Y N N -3.483 -13.185 7.737 5.493 -2.465 -0.624 C05 0LK 10 0LK C06 C06 C 0 1 Y N N -4.426 -13.794 6.949 4.897 -3.706 -0.518 C06 0LK 11 0LK C07 C07 C 0 1 N N S -2.512 -15.785 10.184 2.935 -0.046 0.457 C07 0LK 12 0LK C08 C08 C 0 1 N N S -1.364 -14.651 10.415 3.890 0.934 -0.256 C08 0LK 13 0LK C09 C09 C 0 1 N N N -1.866 -13.442 9.745 5.208 0.132 -0.309 C09 0LK 14 0LK N10 N10 N 0 1 N N N -0.038 -15.085 9.775 4.055 2.163 0.524 N10 0LK 15 0LK N11 N11 N 0 1 N N N -3.359 -15.978 11.459 1.577 0.090 -0.075 N11 0LK 16 0LK C12 C12 C 0 1 N N N -2.895 -16.130 12.693 0.521 -0.308 0.662 C12 0LK 17 0LK N14 N14 N 0 1 N N N -3.381 -15.995 15.067 -1.919 -0.568 0.856 N14 0LK 18 0LK O16 O16 O 0 1 N N N -5.064 -15.502 13.519 -1.038 0.307 -0.984 O16 0LK 19 0LK O17 O17 O 0 1 N N N -1.719 -16.487 12.907 0.695 -0.780 1.766 O17 0LK 20 0LK C18 C18 C 0 1 Y N N -3.356 -15.637 17.417 -3.494 -0.436 -0.969 C18 0LK 21 0LK C19 C19 C 0 1 Y N N -4.060 -15.374 18.687 -4.780 -0.226 -1.427 C19 0LK 22 0LK CL CL CL 0 0 N N N -6.280 -14.934 20.209 -7.410 0.334 -1.114 CL 0LK 23 0LK F24 F24 F 0 1 N N N -7.452 -15.254 17.561 -6.516 0.448 1.692 F24 0LK 24 0LK C25 C25 C 0 1 N N N 0.597 -16.134 10.042 4.410 3.334 -0.103 C25 0LK 25 0LK N26 N26 N 0 1 N N N 0.180 -17.047 10.999 4.563 4.487 0.629 N26 0LK 26 0LK N27 N27 N 0 1 N N N 1.793 -16.412 9.367 4.600 3.350 -1.393 N27 0LK 27 0LK H1 H1 H 0 1 N N N -6.069 -15.703 15.387 -4.026 0.015 2.343 H1 0LK 28 0LK H2 H2 H 0 1 N N N -5.526 -15.565 6.568 3.120 -4.777 -0.003 H2 0LK 29 0LK H3 H3 H 0 1 N N N -4.482 -16.850 8.447 1.864 -2.750 0.600 H3 0LK 30 0LK H4 H4 H 0 1 N N N -3.193 -12.161 7.555 6.514 -2.385 -0.968 H4 0LK 31 0LK H5 H5 H 0 1 N N N -4.885 -13.250 6.137 5.449 -4.596 -0.783 H5 0LK 32 0LK H6 H6 H 0 1 N N N -2.024 -16.733 9.911 2.941 0.136 1.532 H6 0LK 33 0LK H7 H7 H 0 1 N N N -1.233 -14.485 11.494 3.534 1.160 -1.261 H7 0LK 34 0LK H8 H8 H 0 1 N N N -1.051 -12.933 9.210 5.825 0.362 0.560 H8 0LK 35 0LK H9 H9 H 0 1 N N N -2.310 -12.753 10.478 5.750 0.355 -1.228 H9 0LK 36 0LK H10 H10 H 0 1 N N N 0.355 -14.478 9.084 3.913 2.151 1.484 H10 0LK 37 0LK H11 H11 H 0 1 N N N -4.352 -15.990 11.345 1.437 0.468 -0.958 H11 0LK 38 0LK H12 H12 H 0 1 N N N -2.432 -16.297 15.159 -1.777 -1.006 1.710 H12 0LK 39 0LK H13 H13 H 0 1 N N N -2.280 -15.724 17.412 -2.703 -0.667 -1.667 H13 0LK 40 0LK H14 H14 H 0 1 N N N -3.494 -15.277 19.602 -4.994 -0.294 -2.483 H14 0LK 41 0LK H15 H15 H 0 1 N N N -0.662 -16.883 11.513 4.422 4.475 1.589 H15 0LK 42 0LK H16 H16 H 0 1 N N N 0.722 -17.869 11.175 4.814 5.313 0.186 H16 0LK 43 0LK H17 H17 H 0 1 N N N 2.207 -17.268 9.676 4.851 4.176 -1.835 H17 0LK 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 0LK C06 C01 DOUB Y N 1 0LK C06 C05 SING Y N 2 0LK C01 C02 SING Y N 3 0LK C05 C04 DOUB Y N 4 0LK C02 C03 DOUB Y N 5 0LK C04 C03 SING Y N 6 0LK C04 C09 SING N N 7 0LK C03 C07 SING N N 8 0LK N27 C25 DOUB N N 9 0LK C09 C08 SING N N 10 0LK N10 C25 SING N N 11 0LK N10 C08 SING N N 12 0LK C25 N26 SING N N 13 0LK C07 C08 SING N N 14 0LK C07 N11 SING N N 15 0LK N11 C12 SING N N 16 0LK C12 O17 DOUB N N 17 0LK C12 C13 SING N N 18 0LK O16 C13 DOUB N N 19 0LK C13 N14 SING N N 20 0LK N14 C15 SING N N 21 0LK C15 C22 DOUB Y N 22 0LK C15 C18 SING Y N 23 0LK C22 C21 SING Y N 24 0LK C18 C19 DOUB Y N 25 0LK C21 F24 SING N N 26 0LK C21 C20 DOUB Y N 27 0LK C19 C20 SING Y N 28 0LK C20 CL SING N N 29 0LK C22 H1 SING N N 30 0LK C01 H2 SING N N 31 0LK C02 H3 SING N N 32 0LK C05 H4 SING N N 33 0LK C06 H5 SING N N 34 0LK C07 H6 SING N N 35 0LK C08 H7 SING N N 36 0LK C09 H8 SING N N 37 0LK C09 H9 SING N N 38 0LK N10 H10 SING N N 39 0LK N11 H11 SING N N 40 0LK N14 H12 SING N N 41 0LK C18 H13 SING N N 42 0LK C19 H14 SING N N 43 0LK N26 H15 SING N N 44 0LK N26 H16 SING N N 45 0LK 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 0LK SMILES ACDLabs 12.01 "Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N" 0LK 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-/m0/s1" 0LK InChIKey InChI 1.03 ICNIHLCRBSFIFO-GJZGRUSLSA-N 0LK SMILES_CANONICAL CACTVS 3.370 "NC(=N)N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3" 0LK SMILES CACTVS 3.370 "NC(=N)N[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3" 0LK 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" 0LK 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 0LK "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide" 0LK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N'-[(1S,2S)-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 0LK "Create component" 2012-02-17 RCSB 0LK "Other modification" 2012-04-16 RCSB #