data_67K # _chem_comp.id 67K _chem_comp.name "4-hydroxy[2,2'-bipyridine]-6-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-11 _chem_comp.pdbx_modified_date 2017-02-10 _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 200.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 67K _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 5I1W _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 67K CAC C1 C 0 1 Y N N -21.702 -10.245 127.304 2.009 1.231 -0.004 CAC 67K 1 67K CAB C2 C 0 1 Y N N -21.361 -9.106 128.058 3.385 1.390 -0.005 CAB 67K 2 67K CAA C3 C 0 1 Y N N -20.797 -9.175 129.330 4.182 0.255 -0.002 CAA 67K 3 67K CAN C4 C 0 1 N N N -21.480 -16.351 127.556 -2.955 1.907 -0.003 CAN 67K 4 67K CAG C5 C 0 1 Y N N -21.818 -12.706 127.092 0.004 -0.243 0.001 CAG 67K 5 67K CAK C6 C 0 1 Y N N -21.784 -15.109 126.979 -2.112 0.696 0.000 CAK 67K 6 67K CAH C7 C 0 1 Y N N -22.392 -12.662 125.807 -0.526 -1.532 0.011 CAH 67K 7 67K OAO O1 O 0 1 N N N -21.025 -16.453 128.697 -2.440 3.004 -0.006 OAO 67K 8 67K NAL N1 N 0 1 Y N N -21.522 -13.936 127.625 -0.789 0.816 -0.001 NAL 67K 9 67K CAJ C8 C 0 1 Y N N -22.361 -15.079 125.706 -2.712 -0.562 0.015 CAJ 67K 10 67K CAI C9 C 0 1 Y N N -22.671 -13.850 125.115 -1.907 -1.698 0.018 CAI 67K 11 67K OAM O2 O 0 1 N N N -23.229 -13.800 123.858 -2.457 -2.940 0.032 OAM 67K 12 67K CAD C10 C 0 1 Y N N -21.509 -11.525 127.820 1.477 -0.055 0.000 CAD 67K 13 67K NAE N2 N 0 1 Y N N -20.971 -11.605 129.066 2.274 -1.115 0.002 NAE 67K 14 67K CAF C11 C 0 1 Y N N -20.599 -10.453 129.840 3.585 -0.993 0.002 CAF 67K 15 67K H1 H1 H 0 1 N N N -22.118 -10.125 126.314 1.358 2.093 -0.001 H1 67K 16 67K H2 H2 H 0 1 N N N -21.546 -8.132 127.630 3.826 2.376 -0.008 H2 67K 17 67K H3 H3 H 0 1 N N N -20.530 -8.289 129.886 5.258 0.345 -0.003 H3 67K 18 67K H4 H4 H 0 1 N N N -21.651 -17.249 126.981 -4.032 1.816 -0.002 H4 67K 19 67K H5 H5 H 0 1 N N N -22.619 -11.709 125.352 0.127 -2.392 0.013 H5 67K 20 67K H6 H6 H 0 1 N N N -22.566 -16.000 125.181 -3.788 -0.655 0.024 H6 67K 21 67K H7 H7 H 0 1 N N N -23.374 -12.894 123.611 -2.623 -3.306 -0.847 H7 67K 22 67K H8 H8 H 0 1 N N N -20.164 -10.580 130.820 4.203 -1.878 0.004 H8 67K 23 # 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 67K OAM CAI SING N N 1 67K CAI CAJ DOUB Y N 2 67K CAI CAH SING Y N 3 67K CAJ CAK SING Y N 4 67K CAH CAG DOUB Y N 5 67K CAK CAN SING N N 6 67K CAK NAL DOUB Y N 7 67K CAG NAL SING Y N 8 67K CAG CAD SING N N 9 67K CAC CAD DOUB Y N 10 67K CAC CAB SING Y N 11 67K CAN OAO DOUB N N 12 67K CAD NAE SING Y N 13 67K CAB CAA DOUB Y N 14 67K NAE CAF DOUB Y N 15 67K CAA CAF SING Y N 16 67K CAC H1 SING N N 17 67K CAB H2 SING N N 18 67K CAA H3 SING N N 19 67K CAN H4 SING N N 20 67K CAH H5 SING N N 21 67K CAJ H6 SING N N 22 67K OAM H7 SING N N 23 67K CAF H8 SING N N 24 # 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 67K SMILES ACDLabs 12.01 "c2c(c1nc(C=O)cc(c1)O)nccc2" 67K InChI InChI 1.03 "InChI=1S/C11H8N2O2/c14-7-8-5-9(15)6-11(13-8)10-3-1-2-4-12-10/h1-7H,(H,13,15)" 67K InChIKey InChI 1.03 FFOWHRKNAPHKGV-UHFFFAOYSA-N 67K SMILES_CANONICAL CACTVS 3.385 "Oc1cc(C=O)nc(c1)c2ccccn2" 67K SMILES CACTVS 3.385 "Oc1cc(C=O)nc(c1)c2ccccn2" 67K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccnc(c1)c2cc(cc(n2)C=O)O" 67K SMILES "OpenEye OEToolkits" 2.0.4 "c1ccnc(c1)c2cc(cc(n2)C=O)O" # 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 67K "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxy[2,2'-bipyridine]-6-carbaldehyde" 67K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 4-oxidanyl-6-pyridin-2-yl-pyridine-2-carbaldehyde # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 67K "Create component" 2016-02-11 RCSB 67K "Initial release" 2017-02-15 RCSB #