data_6UI # _chem_comp.id 6UI _chem_comp.name "4-[4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]pyridine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-07 _chem_comp.pdbx_modified_date 2015-07-17 _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 301.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6UI _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 4USF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6UI CAW CAW C 0 1 N N N -4.000 4.758 47.836 6.766 -0.487 -0.356 CAW 6UI 1 6UI OAV OAV O 0 1 N N N -5.349 4.885 47.429 5.628 -1.140 0.212 OAV 6UI 2 6UI CAS CAS C 0 1 Y N N -5.657 4.953 46.101 4.432 -0.504 0.098 CAS 6UI 3 6UI CAR CAR C 0 1 Y N N -4.785 4.634 45.061 3.301 -1.084 0.625 CAR 6UI 4 6UI CAT CAT C 0 1 Y N N -6.950 5.340 45.800 4.366 0.734 -0.547 CAT 6UI 5 6UI CAU CAU C 0 1 Y N N -7.368 5.460 44.497 3.183 1.393 -0.675 CAU 6UI 6 6UI CAP CAP C 0 1 Y N N -6.508 5.163 43.459 2.006 0.828 -0.153 CAP 6UI 7 6UI CAQ CAQ C 0 1 Y N N -6.951 5.277 42.162 0.773 1.488 -0.270 CAQ 6UI 8 6UI CAO CAO C 0 1 Y N N -5.203 4.737 43.738 2.066 -0.426 0.508 CAO 6UI 9 6UI CAN CAN C 0 1 Y N N -4.343 4.431 42.686 0.891 -0.992 1.036 CAN 6UI 10 6UI CAM CAM C 0 1 Y N N -4.799 4.557 41.381 -0.293 -0.338 0.911 CAM 6UI 11 6UI CAL CAL C 0 1 Y N N -6.112 4.991 41.107 -0.365 0.903 0.255 CAL 6UI 12 6UI CAK CAK C 0 1 Y N N -6.486 5.115 39.821 -1.669 1.595 0.134 CAK 6UI 13 6UI NAJ NAJ N 0 1 Y N N -6.331 4.092 38.967 -1.873 2.924 0.180 NAJ 6UI 14 6UI CAI CAI C 0 1 Y N N -6.720 4.542 37.779 -3.145 3.175 0.039 CAI 6UI 15 6UI NAH NAH N 0 1 Y N N -7.113 5.814 37.860 -3.822 2.016 -0.105 NAH 6UI 16 6UI CAG CAG C 0 1 Y N N -6.973 6.194 39.130 -2.901 0.994 -0.054 CAG 6UI 17 6UI CAF CAF C 0 1 Y N N -7.250 7.467 39.483 -3.174 -0.451 -0.172 CAF 6UI 18 6UI CAA CAA C 0 1 Y N N -8.101 8.262 38.709 -4.240 -1.042 0.520 CAA 6UI 19 6UI CAB CAB C 0 1 Y N N -8.370 9.591 39.046 -4.459 -2.396 0.380 CAB 6UI 20 6UI NAC NAC N 0 1 Y N N -7.743 10.167 40.155 -3.681 -3.132 -0.392 NAC 6UI 21 6UI CAD CAD C 0 1 Y N N -6.878 9.376 40.921 -2.666 -2.617 -1.060 CAD 6UI 22 6UI CAE CAE C 0 1 Y N N -6.621 8.070 40.565 -2.378 -1.271 -0.983 CAE 6UI 23 6UI HAW1 HAW1 H 0 0 N N N -3.950 4.719 48.934 6.903 0.483 0.122 HAW1 6UI 24 6UI HAW2 HAW2 H 0 0 N N N -3.576 3.834 47.417 7.653 -1.100 -0.196 HAW2 6UI 25 6UI HAW3 HAW3 H 0 0 N N N -3.425 5.623 47.473 6.609 -0.347 -1.425 HAW3 6UI 26 6UI HAR HAR H 0 1 N N N -3.781 4.305 45.283 3.362 -2.039 1.125 HAR 6UI 27 6UI HAT HAT H 0 1 N N N -7.642 5.551 46.602 5.267 1.174 -0.950 HAT 6UI 28 6UI HAU HAU H 0 1 N N N -8.375 5.788 44.284 3.148 2.350 -1.175 HAU 6UI 29 6UI HAQ HAQ H 0 1 N N N -7.965 5.593 41.969 0.714 2.445 -0.767 HAQ 6UI 30 6UI HAN HAN H 0 1 N N N -3.334 4.100 42.883 0.930 -1.946 1.540 HAN 6UI 31 6UI HAM HAM H 0 1 N N N -4.137 4.319 40.562 -1.191 -0.779 1.319 HAM 6UI 32 6UI HAI HAI H 0 1 N N N -6.718 3.957 36.871 -3.589 4.160 0.038 HAI 6UI 33 6UI HAH HAH H 0 1 N N N -7.450 6.379 37.107 -4.779 1.921 -0.227 HAH 6UI 34 6UI HAA HAA H 0 1 N N N -8.562 7.838 37.829 -4.881 -0.446 1.152 HAA 6UI 35 6UI HAE HAE H 0 1 N N N -5.910 7.499 41.144 -1.549 -0.855 -1.536 HAE 6UI 36 6UI HAB HAB H 0 1 N N N -9.060 10.172 38.452 -5.278 -2.861 0.909 HAB 6UI 37 6UI HAD HAD H 0 1 N N N -6.408 9.794 41.799 -2.056 -3.257 -1.679 HAD 6UI 38 # 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 6UI CAW OAV SING N N 1 6UI OAV CAS SING N N 2 6UI CAS CAR SING Y N 3 6UI CAS CAT DOUB Y N 4 6UI CAR CAO DOUB Y N 5 6UI CAT CAU SING Y N 6 6UI CAU CAP DOUB Y N 7 6UI CAP CAQ SING Y N 8 6UI CAP CAO SING Y N 9 6UI CAQ CAL DOUB Y N 10 6UI CAO CAN SING Y N 11 6UI CAN CAM DOUB Y N 12 6UI CAM CAL SING Y N 13 6UI CAL CAK SING N N 14 6UI CAK NAJ SING Y N 15 6UI CAK CAG DOUB Y N 16 6UI NAJ CAI DOUB Y N 17 6UI CAI NAH SING Y N 18 6UI NAH CAG SING Y N 19 6UI CAG CAF SING N N 20 6UI CAF CAA DOUB Y N 21 6UI CAF CAE SING Y N 22 6UI CAA CAB SING Y N 23 6UI CAB NAC DOUB Y N 24 6UI NAC CAD SING Y N 25 6UI CAD CAE DOUB Y N 26 6UI CAW HAW1 SING N N 27 6UI CAW HAW2 SING N N 28 6UI CAW HAW3 SING N N 29 6UI CAR HAR SING N N 30 6UI CAT HAT SING N N 31 6UI CAU HAU SING N N 32 6UI CAQ HAQ SING N N 33 6UI CAN HAN SING N N 34 6UI CAM HAM SING N N 35 6UI CAI HAI SING N N 36 6UI NAH HAH SING N N 37 6UI CAA HAA SING N N 38 6UI CAE HAE SING N N 39 6UI CAB HAB SING N N 40 6UI CAD HAD 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 6UI SMILES ACDLabs 12.01 "n4c(c1ccc2c(c1)ccc(OC)c2)c(c3ccncc3)nc4" 6UI InChI InChI 1.03 "InChI=1S/C19H15N3O/c1-23-17-5-4-14-10-16(3-2-15(14)11-17)19-18(21-12-22-19)13-6-8-20-9-7-13/h2-12H,1H3,(H,21,22)" 6UI InChIKey InChI 1.03 DXOWEAIMGARAMG-UHFFFAOYSA-N 6UI SMILES_CANONICAL CACTVS 3.385 "COc1ccc2cc(ccc2c1)c3nc[nH]c3c4ccncc4" 6UI SMILES CACTVS 3.385 "COc1ccc2cc(ccc2c1)c3nc[nH]c3c4ccncc4" 6UI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2cc(ccc2c1)c3c([nH]cn3)c4ccncc4" 6UI SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc2cc(ccc2c1)c3c([nH]cn3)c4ccncc4" # 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 6UI "SYSTEMATIC NAME" ACDLabs 12.01 "4-[4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]pyridine" 6UI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6UI "Create component" 2014-07-07 EBI 6UI "Initial release" 2015-07-22 RCSB #