data_ZIN # _chem_comp.id ZIN _chem_comp.name "7-(pyridin-2-ylmethyl)quinolin-8-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 236.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZIN _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 3JTU _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 ZIN CAA CAA C 0 1 Y N N 14.160 -2.443 1.979 0.100 0.779 0.809 CAA ZIN 1 ZIN CAB CAB C 0 1 Y N N 14.741 -1.841 3.092 -0.675 -0.346 0.826 CAB ZIN 2 ZIN CAC CAC C 0 1 N N N 14.870 -3.606 1.281 1.465 0.748 1.446 CAC ZIN 3 ZIN CAD CAD C 0 1 Y N N 14.144 -0.724 3.669 -1.954 -0.321 0.231 CAD ZIN 4 ZIN CAF CAF C 0 1 Y N N 12.973 -1.937 1.454 -0.350 1.951 0.209 CAF ZIN 5 ZIN NAG NAG N 0 1 Y N N 14.725 -0.117 4.716 -2.736 -1.404 0.230 NAG ZIN 6 ZIN CAH CAH C 0 1 Y N N 15.463 -3.084 -0.031 2.468 0.212 0.457 CAH ZIN 7 ZIN NAI NAI N 0 1 Y N N 14.737 -3.148 -1.160 2.262 -0.960 -0.110 NAI ZIN 8 ZIN CAJ CAJ C 0 1 Y N N 12.963 -0.215 3.135 -2.408 0.877 -0.373 CAJ ZIN 9 ZIN CAK CAK C 0 1 Y N N 12.373 -0.822 2.031 -1.578 2.010 -0.379 CAK ZIN 10 ZIN OAM OAM O 0 1 N N N 15.888 -2.346 3.623 -0.217 -1.483 1.412 OAM ZIN 11 ZIN CAT CAT C 0 1 Y N N 14.217 0.970 5.271 -3.925 -1.386 -0.322 CAT ZIN 12 ZIN CAU CAU C 0 1 Y N N 15.183 -2.679 -2.313 3.111 -1.469 -0.981 CAU ZIN 13 ZIN CAV CAV C 0 1 Y N N 16.733 -2.516 -0.047 3.591 0.957 0.150 CAV ZIN 14 ZIN CAW CAW C 0 1 Y N N 12.405 0.927 3.701 -3.684 0.901 -0.967 CAW ZIN 15 ZIN CAY CAY C 0 1 Y N N 13.040 1.530 4.782 -4.432 -0.241 -0.933 CAY ZIN 16 ZIN CAZ CAZ C 0 1 Y N N 16.444 -2.095 -2.395 4.259 -0.783 -1.332 CAZ ZIN 17 ZIN CBA CBA C 0 1 Y N N 17.226 -2.015 -1.248 4.507 0.456 -0.761 CBA ZIN 18 ZIN HAC HAC H 0 1 N N N 15.671 -3.997 1.925 1.751 1.758 1.742 HAC ZIN 19 ZIN HACA HACA H 0 0 N N N 14.152 -4.413 1.073 1.442 0.104 2.325 HACA ZIN 20 ZIN HAF HAF H 0 1 N N N 12.517 -2.411 0.597 0.282 2.826 0.210 HAF ZIN 21 ZIN HAK HAK H 0 1 N N N 11.453 -0.429 1.623 -1.914 2.927 -0.841 HAK ZIN 22 ZIN HOAM HOAM H 0 0 N N N 16.148 -1.822 4.372 -0.437 -1.558 2.351 HOAM ZIN 23 ZIN HAT HAT H 0 1 N N N 14.719 1.427 6.111 -4.527 -2.282 -0.302 HAT ZIN 24 ZIN HAU HAU H 0 1 N N N 14.565 -2.749 -3.196 2.908 -2.432 -1.425 HAU ZIN 25 ZIN HAV HAV H 0 1 N N N 17.325 -2.465 0.855 3.753 1.919 0.614 HAV ZIN 26 ZIN HAW HAW H 0 1 N N N 11.489 1.341 3.306 -4.061 1.798 -1.436 HAW ZIN 27 ZIN HAY HAY H 0 1 N N N 12.626 2.419 5.235 -5.415 -0.257 -1.379 HAY ZIN 28 ZIN HAZ HAZ H 0 1 N N N 16.809 -1.710 -3.335 4.951 -1.205 -2.046 HAZ ZIN 29 ZIN HBA HBA H 0 1 N N N 18.208 -1.568 -1.289 5.396 1.014 -1.017 HBA ZIN 30 # 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 ZIN CAC CAA SING N N 1 ZIN CAF CAA DOUB Y N 2 ZIN CAA CAB SING Y N 3 ZIN CAB OAM SING N N 4 ZIN CAB CAD DOUB Y N 5 ZIN CAH CAC SING N N 6 ZIN CAC HAC SING N N 7 ZIN CAC HACA SING N N 8 ZIN CAJ CAD SING Y N 9 ZIN CAD NAG SING Y N 10 ZIN CAF CAK SING Y N 11 ZIN CAF HAF SING N N 12 ZIN NAG CAT DOUB Y N 13 ZIN NAI CAH DOUB Y N 14 ZIN CAV CAH SING Y N 15 ZIN CAU NAI SING Y N 16 ZIN CAK CAJ DOUB Y N 17 ZIN CAJ CAW SING Y N 18 ZIN CAK HAK SING N N 19 ZIN OAM HOAM SING N N 20 ZIN CAY CAT SING Y N 21 ZIN CAT HAT SING N N 22 ZIN CAZ CAU DOUB Y N 23 ZIN CAU HAU SING N N 24 ZIN CBA CAV DOUB Y N 25 ZIN CAV HAV SING N N 26 ZIN CAW CAY DOUB Y N 27 ZIN CAW HAW SING N N 28 ZIN CAY HAY SING N N 29 ZIN CAZ CBA SING Y N 30 ZIN CAZ HAZ SING N N 31 ZIN CBA HBA SING N N 32 # 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 ZIN SMILES ACDLabs 11.02 "Oc1c(ccc2cccnc12)Cc3ncccc3" ZIN SMILES_CANONICAL CACTVS 3.352 "Oc1c(Cc2ccccn2)ccc3cccnc13" ZIN SMILES CACTVS 3.352 "Oc1c(Cc2ccccn2)ccc3cccnc13" ZIN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)Cc2ccc3cccnc3c2O" ZIN SMILES "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)Cc2ccc3cccnc3c2O" ZIN InChI InChI 1.03 "InChI=1S/C15H12N2O/c18-15-12(10-13-5-1-2-8-16-13)7-6-11-4-3-9-17-14(11)15/h1-9,18H,10H2" ZIN InChIKey InChI 1.03 WLWQZKQFQNNCAP-UHFFFAOYSA-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 ZIN "SYSTEMATIC NAME" ACDLabs 11.02 "7-(pyridin-2-ylmethyl)quinolin-8-ol" ZIN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "7-(pyridin-2-ylmethyl)quinolin-8-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZIN "Create component" 2009-09-15 RCSB ZIN "Modify aromatic_flag" 2011-06-04 RCSB ZIN "Modify descriptor" 2011-06-04 RCSB #