data_0IN # _chem_comp.id 0IN _chem_comp.name "7-(pyridin-3-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 2009-09-11 _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 0IN _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 3JSG _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 0IN CAE CAE C 0 1 Y N N 35.683 -14.573 -7.340 -0.073 -0.593 0.956 CAE 0IN 1 0IN CAF CAF C 0 1 N N N 35.046 -13.766 -8.474 -1.432 -0.451 1.590 CAF 0IN 2 0IN CAG CAG C 0 1 Y N N 36.833 -14.052 -6.754 0.686 0.520 0.735 CAG 0IN 3 0IN CAH CAH C 0 1 Y N N 37.457 -14.736 -5.715 1.959 0.390 0.141 CAH 0IN 4 0IN CAI CAI C 0 1 Y N N 35.152 -15.777 -6.886 0.393 -1.859 0.610 CAI 0IN 5 0IN CAJ CAJ C 0 1 Y N N 33.651 -13.291 -8.056 -2.453 -0.138 0.526 CAJ 0IN 6 0IN NAK NAK N 0 1 Y N N 38.579 -14.246 -5.167 2.726 1.460 -0.088 NAK 0IN 7 0IN NAL NAL N 0 1 Y N N 32.271 -11.603 -7.166 -4.016 -0.892 -1.055 NAL 0IN 8 0IN CAM CAM C 0 1 Y N N 36.923 -15.940 -5.262 2.424 -0.900 -0.214 CAM 0IN 9 0IN CAN CAN C 0 1 Y N N 35.771 -16.461 -5.844 1.617 -2.022 0.035 CAN 0IN 10 0IN OAO OAO O 0 1 N N N 37.346 -12.868 -7.183 0.217 1.747 1.084 OAO 0IN 11 0IN CAP CAP C 0 1 Y N N 33.473 -12.013 -7.534 -3.121 -1.158 -0.123 CAP 0IN 12 0IN CAQ CAQ C 0 1 Y N N 39.218 -14.872 -4.192 3.910 1.344 -0.639 CAQ 0IN 13 0IN CAR CAR C 0 1 Y N N 32.544 -14.125 -8.179 -2.737 1.177 0.191 CAR 0IN 14 0IN CAS CAS C 0 1 Y N N 31.196 -12.368 -7.268 -4.307 0.346 -1.404 CAS 0IN 15 0IN CAT CAT C 0 1 Y N N 37.574 -16.619 -4.237 3.694 -1.028 -0.806 CAT 0IN 16 0IN CAU CAU C 0 1 Y N N 31.296 -13.659 -7.778 -3.683 1.418 -0.794 CAU 0IN 17 0IN CAV CAV C 0 1 Y N N 38.737 -16.079 -3.696 4.427 0.106 -1.012 CAV 0IN 18 0IN HAF HAF H 0 1 N N N 35.676 -12.893 -8.698 -1.701 -1.382 2.088 HAF 0IN 19 0IN HAFA HAFA H 0 0 N N N 34.962 -14.400 -9.369 -1.410 0.358 2.321 HAFA 0IN 20 0IN HAI HAI H 0 1 N N N 34.260 -16.180 -7.342 -0.226 -2.724 0.800 HAI 0IN 21 0IN HAN HAN H 0 1 N N N 35.359 -17.394 -5.488 1.965 -3.010 -0.227 HAN 0IN 22 0IN HOAO HOAO H 0 0 N N N 38.125 -12.660 -6.681 0.445 2.013 1.985 HOAO 0IN 23 0IN HAP HAP H 0 1 N N N 34.321 -11.353 -7.429 -2.909 -2.185 0.135 HAP 0IN 24 0IN HAQ HAQ H 0 1 N N N 40.119 -14.443 -3.779 4.500 2.233 -0.809 HAQ 0IN 25 0IN HAR HAR H 0 1 N N N 32.652 -15.122 -8.581 -2.233 1.995 0.685 HAR 0IN 26 0IN HAS HAS H 0 1 N N N 30.235 -11.988 -6.954 -5.045 0.525 -2.172 HAS 0IN 27 0IN HAT HAT H 0 1 N N N 37.182 -17.554 -3.866 4.079 -1.997 -1.089 HAT 0IN 28 0IN HAU HAU H 0 1 N N N 30.421 -14.287 -7.861 -3.929 2.430 -1.080 HAU 0IN 29 0IN HAV HAV H 0 1 N N N 39.259 -16.591 -2.901 5.406 0.043 -1.464 HAV 0IN 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 0IN CAE CAF SING N N 1 0IN CAE CAG DOUB Y N 2 0IN CAE CAI SING Y N 3 0IN CAF CAJ SING N N 4 0IN CAG CAH SING Y N 5 0IN CAG OAO SING N N 6 0IN CAH NAK DOUB Y N 7 0IN CAH CAM SING Y N 8 0IN CAI CAN DOUB Y N 9 0IN CAJ CAP DOUB Y N 10 0IN CAJ CAR SING Y N 11 0IN NAK CAQ SING Y N 12 0IN NAL CAP SING Y N 13 0IN NAL CAS DOUB Y N 14 0IN CAM CAN SING Y N 15 0IN CAM CAT DOUB Y N 16 0IN CAQ CAV DOUB Y N 17 0IN CAR CAU DOUB Y N 18 0IN CAS CAU SING Y N 19 0IN CAT CAV SING Y N 20 0IN CAF HAF SING N N 21 0IN CAF HAFA SING N N 22 0IN CAI HAI SING N N 23 0IN CAN HAN SING N N 24 0IN OAO HOAO SING N N 25 0IN CAP HAP SING N N 26 0IN CAQ HAQ SING N N 27 0IN CAR HAR SING N N 28 0IN CAS HAS SING N N 29 0IN CAT HAT SING N N 30 0IN CAU HAU SING N N 31 0IN CAV HAV 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 0IN SMILES ACDLabs 11.02 "Oc1c(ccc2cccnc12)Cc3cccnc3" 0IN SMILES_CANONICAL CACTVS 3.352 "Oc1c(Cc2cccnc2)ccc3cccnc13" 0IN SMILES CACTVS 3.352 "Oc1c(Cc2cccnc2)ccc3cccnc13" 0IN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2ccc(c(c2nc1)O)Cc3cccnc3" 0IN SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2ccc(c(c2nc1)O)Cc3cccnc3" 0IN InChI InChI 1.03 "InChI=1S/C15H12N2O/c18-15-13(9-11-3-1-7-16-10-11)6-5-12-4-2-8-17-14(12)15/h1-8,10,18H,9H2" 0IN InChIKey InChI 1.03 DNRIDZXSDROVMC-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 0IN "SYSTEMATIC NAME" ACDLabs 11.02 "7-(pyridin-3-ylmethyl)quinolin-8-ol" 0IN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "7-(pyridin-3-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 0IN "Create component" 2009-09-11 RCSB 0IN "Modify aromatic_flag" 2011-06-04 RCSB 0IN "Modify descriptor" 2011-06-04 RCSB #