data_2LK # _chem_comp.id 2LK _chem_comp.name "1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-27 _chem_comp.pdbx_modified_date 2013-12-13 _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 337.803 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2LK _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 4NR4 _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 2LK CAU CAU C 0 1 N N N 13.836 40.132 20.534 5.090 -0.609 1.999 CAU 2LK 1 2LK CAN CAN C 0 1 Y N N 13.682 41.657 20.511 4.999 0.351 0.841 CAN 2LK 2 2LK OAM OAM O 0 1 Y N N 13.806 42.382 19.330 5.961 1.175 0.402 OAM 2LK 3 2LK NAL NAL N 0 1 Y N N 13.631 43.710 19.654 5.596 1.827 -0.547 NAL 2LK 4 2LK CAK CAK C 0 1 Y N N 13.416 43.776 20.991 4.370 1.552 -0.883 CAK 2LK 5 2LK CAV CAV C 0 1 N N N 13.169 45.114 21.721 3.583 2.165 -2.012 CAV 2LK 6 2LK CAJ CAJ C 0 1 Y N N 13.450 42.521 21.546 3.923 0.552 0.025 CAJ 2LK 7 2LK CAD CAD C 0 1 Y N N 13.234 42.186 22.899 2.597 -0.115 0.075 CAD 2LK 8 2LK CAC CAC C 0 1 Y N N 13.954 42.739 23.967 2.195 -0.931 -0.972 CAC 2LK 9 2LK CAE CAE C 0 1 Y N N 12.231 41.280 23.254 1.762 0.078 1.179 CAE 2LK 10 2LK CAF CAF C 0 1 Y N N 11.974 40.924 24.591 0.531 -0.535 1.236 CAF 2LK 11 2LK CAA CAA C 0 1 Y N N 12.674 41.511 25.565 0.113 -1.351 0.192 CAA 2LK 12 2LK CAB CAB C 0 1 Y N N 13.688 42.355 25.254 0.948 -1.557 -0.920 CAB 2LK 13 2LK NAI NAI N 0 1 Y N N 14.235 42.763 26.414 0.286 -2.392 -1.763 NAI 2LK 14 2LK CAH CAH C 0 1 Y N N 13.610 42.132 27.418 -0.869 -2.704 -1.251 CAH 2LK 15 2LK NAG NAG N 0 1 Y N N 12.652 41.357 26.924 -1.030 -2.089 -0.049 NAG 2LK 16 2LK CAX CAX C 0 1 N N N 11.667 40.487 27.689 -2.195 -2.197 0.833 CAX 2LK 17 2LK CAQ CAQ C 0 1 Y N N 10.422 41.223 27.827 -3.127 -1.041 0.577 CAQ 2LK 18 2LK CAP CAP C 0 1 Y N N 10.327 42.341 28.675 -4.124 -1.154 -0.374 CAP 2LK 19 2LK CAO CAO C 0 1 Y N N 9.088 42.982 28.787 -4.979 -0.094 -0.609 CAO 2LK 20 2LK CAT CAT C 0 1 Y N N 8.000 42.585 28.027 -4.837 1.081 0.107 CAT 2LK 21 2LK CL CL CL 0 0 N N N 6.500 43.443 28.180 -5.910 2.413 -0.187 CL 2LK 22 2LK CAS CAS C 0 1 Y N N 8.082 41.489 27.198 -3.838 1.194 1.058 CAS 2LK 23 2LK CAR CAR C 0 1 Y N N 9.292 40.830 27.141 -2.987 0.132 1.296 CAR 2LK 24 2LK H1 H1 H 0 1 N N N 14.045 39.769 19.517 5.455 -1.572 1.645 H1 2LK 25 2LK H2 H2 H 0 1 N N N 14.668 39.858 21.199 5.776 -0.212 2.747 H2 2LK 26 2LK H3 H3 H 0 1 N N N 12.906 39.675 20.902 4.102 -0.736 2.444 H3 2LK 27 2LK H4 H4 H 0 1 N N N 13.200 45.940 20.995 3.732 1.579 -2.919 H4 2LK 28 2LK H5 H5 H 0 1 N N N 12.182 45.090 22.207 2.524 2.173 -1.755 H5 2LK 29 2LK H6 H6 H 0 1 N N N 13.949 45.266 22.482 3.924 3.187 -2.180 H6 2LK 30 2LK H7 H7 H 0 1 N N N 14.723 43.472 23.774 2.843 -1.082 -1.822 H7 2LK 31 2LK H8 H8 H 0 1 N N N 11.631 40.837 22.473 2.084 0.712 1.992 H8 2LK 32 2LK H9 H9 H 0 1 N N N 11.221 40.186 24.826 -0.110 -0.383 2.091 H9 2LK 33 2LK H10 H10 H 0 1 N N N 13.849 42.238 28.466 -1.596 -3.354 -1.716 H10 2LK 34 2LK H11 H11 H 0 1 N N N 11.488 39.553 27.136 -2.716 -3.134 0.634 H11 2LK 35 2LK H12 H12 H 0 1 N N N 12.073 40.252 28.684 -1.868 -2.177 1.872 H12 2LK 36 2LK H13 H13 H 0 1 N N N 11.187 42.695 29.225 -4.235 -2.071 -0.933 H13 2LK 37 2LK H14 H14 H 0 1 N N N 8.978 43.803 29.480 -5.758 -0.183 -1.352 H14 2LK 38 2LK H15 H15 H 0 1 N N N 7.234 41.159 26.616 -3.726 2.112 1.617 H15 2LK 39 2LK H16 H16 H 0 1 N N N 9.359 39.950 26.519 -2.208 0.220 2.039 H16 2LK 40 # 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 2LK OAM NAL SING Y N 1 2LK OAM CAN SING Y N 2 2LK NAL CAK DOUB Y N 3 2LK CAN CAU SING N N 4 2LK CAN CAJ DOUB Y N 5 2LK CAK CAJ SING Y N 6 2LK CAK CAV SING N N 7 2LK CAJ CAD SING N N 8 2LK CAD CAE DOUB Y N 9 2LK CAD CAC SING Y N 10 2LK CAE CAF SING Y N 11 2LK CAC CAB DOUB Y N 12 2LK CAF CAA DOUB Y N 13 2LK CAB CAA SING Y N 14 2LK CAB NAI SING Y N 15 2LK CAA NAG SING Y N 16 2LK NAI CAH DOUB Y N 17 2LK NAG CAH SING Y N 18 2LK NAG CAX SING N N 19 2LK CAR CAS DOUB Y N 20 2LK CAR CAQ SING Y N 21 2LK CAS CAT SING Y N 22 2LK CAX CAQ SING N N 23 2LK CAQ CAP DOUB Y N 24 2LK CAT CL SING N N 25 2LK CAT CAO DOUB Y N 26 2LK CAP CAO SING Y N 27 2LK CAU H1 SING N N 28 2LK CAU H2 SING N N 29 2LK CAU H3 SING N N 30 2LK CAV H4 SING N N 31 2LK CAV H5 SING N N 32 2LK CAV H6 SING N N 33 2LK CAC H7 SING N N 34 2LK CAE H8 SING N N 35 2LK CAF H9 SING N N 36 2LK CAH H10 SING N N 37 2LK CAX H11 SING N N 38 2LK CAX H12 SING N N 39 2LK CAP H13 SING N N 40 2LK CAO H14 SING N N 41 2LK CAS H15 SING N N 42 2LK CAR H16 SING N N 43 # 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 2LK SMILES ACDLabs 12.01 "Clc1ccc(cc1)Cn2c4c(nc2)cc(c3c(onc3C)C)cc4" 2LK InChI InChI 1.03 "InChI=1S/C19H16ClN3O/c1-12-19(13(2)24-22-12)15-5-8-18-17(9-15)21-11-23(18)10-14-3-6-16(20)7-4-14/h3-9,11H,10H2,1-2H3" 2LK InChIKey InChI 1.03 WPKUYRYYDUHEAQ-UHFFFAOYSA-N 2LK SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1c2ccc3n(Cc4ccc(Cl)cc4)cnc3c2" 2LK SMILES CACTVS 3.385 "Cc1onc(C)c1c2ccc3n(Cc4ccc(Cl)cc4)cnc3c2" 2LK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)C)c2ccc3c(c2)ncn3Cc4ccc(cc4)Cl" 2LK SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)C)c2ccc3c(c2)ncn3Cc4ccc(cc4)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 2LK "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole" 2LK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[1-[(4-chlorophenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2LK "Create component" 2013-11-27 RCSB 2LK "Initial release" 2013-12-18 RCSB #