data_XV1 # _chem_comp.id XV1 _chem_comp.name "7-(2-fluorobenzyl)quinolin-8-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 F N 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 253.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XV1 _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 3JSF _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 XV1 CAA CAA C 0 1 Y N N 23.672 -24.161 -2.727 0.063 -0.723 0.940 CAA XV1 1 XV1 CAB CAB C 0 1 N N N 22.951 -25.323 -3.422 -1.307 -0.617 1.558 CAB XV1 2 XV1 CAC CAC C 0 1 Y N N 24.848 -23.658 -3.276 0.779 0.413 0.691 CAC XV1 3 XV1 CAD CAD C 0 1 Y N N 21.466 -25.002 -3.616 -2.329 -0.378 0.476 CAD XV1 4 XV1 CAE CAE C 0 1 Y N N 25.511 -22.602 -2.657 2.062 0.317 0.112 CAE XV1 5 XV1 CAF CAF C 0 1 Y N N 23.161 -23.607 -1.556 0.583 -1.979 0.637 CAF XV1 6 XV1 NAG NAG N 0 1 Y N N 26.644 -22.115 -3.188 2.787 1.409 -0.144 NAG XV1 7 XV1 CAH CAH C 0 1 Y N N 20.541 -25.322 -2.623 -3.093 -1.428 0.004 CAH XV1 8 XV1 CAI CAI C 0 1 Y N N 24.994 -22.049 -1.488 2.582 -0.964 -0.199 CAI XV1 9 XV1 CAJ CAJ C 0 1 Y N N 23.820 -22.550 -0.935 1.818 -2.110 0.078 CAJ XV1 10 XV1 OAK OAK O 0 1 N N N 25.351 -24.195 -4.421 0.257 1.629 0.998 OAK XV1 11 XV1 CAL CAL C 0 1 Y N N 21.042 -24.357 -4.772 -2.507 0.894 -0.040 CAL XV1 12 XV1 CAM CAM C 0 1 Y N N 27.302 -21.108 -2.637 3.980 1.325 -0.681 CAM XV1 13 XV1 CAN CAN C 0 1 Y N N 19.200 -24.995 -2.788 -4.030 -1.210 -0.989 CAN XV1 14 XV1 CAO CAO C 0 1 Y N N 25.668 -20.990 -0.885 3.862 -1.059 -0.776 CAO XV1 15 XV1 CAP CAP C 0 1 Y N N 19.697 -24.030 -4.938 -3.446 1.112 -1.033 CAP XV1 16 XV1 CAQ CAQ C 0 1 Y N N 26.837 -20.513 -1.468 4.550 0.098 -1.011 CAQ XV1 17 XV1 CAR CAR C 0 1 Y N N 18.776 -24.347 -3.948 -4.205 0.059 -1.509 CAR XV1 18 XV1 FAS FAS F 0 1 N N N 21.931 -24.039 -5.732 -1.765 1.923 0.426 FAS XV1 19 XV1 HAB HAB H 0 1 N N N 23.413 -25.495 -4.406 -1.542 -1.543 2.082 HAB XV1 20 XV1 HABA HABA H 0 0 N N N 23.045 -26.226 -2.801 -1.324 0.214 2.263 HABA XV1 21 XV1 HAF HAF H 0 1 N N N 22.250 -23.999 -1.128 -0.002 -2.862 0.848 HAF XV1 22 XV1 HAH HAH H 0 1 N N N 20.867 -25.825 -1.724 -2.957 -2.420 0.409 HAH XV1 23 XV1 HAJ HAJ H 0 1 N N N 23.422 -22.121 -0.028 2.208 -3.090 -0.152 HAJ XV1 24 XV1 HOAK HOAK H 0 0 N N N 26.151 -23.741 -4.659 0.466 1.932 1.892 HOAK XV1 25 XV1 HAM HAM H 0 1 N N N 28.208 -20.744 -3.099 4.535 2.231 -0.873 HAM XV1 26 XV1 HAN HAN H 0 1 N N N 18.486 -25.243 -2.017 -4.626 -2.031 -1.359 HAN XV1 27 XV1 HAO HAO H 0 1 N N N 25.288 -20.545 0.023 4.288 -2.019 -1.026 HAO XV1 28 XV1 HAP HAP H 0 1 N N N 19.371 -23.529 -5.838 -3.586 2.104 -1.437 HAP XV1 29 XV1 HAQ HAQ H 0 1 N N N 27.377 -19.692 -1.020 5.535 0.060 -1.453 HAQ XV1 30 XV1 HAR HAR H 0 1 N N N 17.734 -24.092 -4.076 -4.937 0.228 -2.285 HAR XV1 31 # 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 XV1 CAA CAB SING N N 1 XV1 CAA CAC DOUB Y N 2 XV1 CAA CAF SING Y N 3 XV1 CAB CAD SING N N 4 XV1 CAC CAE SING Y N 5 XV1 CAC OAK SING N N 6 XV1 CAD CAH DOUB Y N 7 XV1 CAD CAL SING Y N 8 XV1 CAE NAG DOUB Y N 9 XV1 CAE CAI SING Y N 10 XV1 CAF CAJ DOUB Y N 11 XV1 NAG CAM SING Y N 12 XV1 CAH CAN SING Y N 13 XV1 CAI CAJ SING Y N 14 XV1 CAI CAO DOUB Y N 15 XV1 CAL CAP DOUB Y N 16 XV1 CAL FAS SING N N 17 XV1 CAM CAQ DOUB Y N 18 XV1 CAN CAR DOUB Y N 19 XV1 CAO CAQ SING Y N 20 XV1 CAP CAR SING Y N 21 XV1 CAB HAB SING N N 22 XV1 CAB HABA SING N N 23 XV1 CAF HAF SING N N 24 XV1 CAH HAH SING N N 25 XV1 CAJ HAJ SING N N 26 XV1 OAK HOAK SING N N 27 XV1 CAM HAM SING N N 28 XV1 CAN HAN SING N N 29 XV1 CAO HAO SING N N 30 XV1 CAP HAP SING N N 31 XV1 CAQ HAQ SING N N 32 XV1 CAR HAR SING N N 33 # 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 XV1 SMILES ACDLabs 11.02 "Fc1ccccc1Cc2c(O)c3ncccc3cc2" XV1 SMILES_CANONICAL CACTVS 3.352 "Oc1c(Cc2ccccc2F)ccc3cccnc13" XV1 SMILES CACTVS 3.352 "Oc1c(Cc2ccccc2F)ccc3cccnc13" XV1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)Cc2ccc3cccnc3c2O)F" XV1 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)Cc2ccc3cccnc3c2O)F" XV1 InChI InChI 1.03 "InChI=1S/C16H12FNO/c17-14-6-2-1-4-12(14)10-13-8-7-11-5-3-9-18-15(11)16(13)19/h1-9,19H,10H2" XV1 InChIKey InChI 1.03 HAPYRIFBEJEYED-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 XV1 "SYSTEMATIC NAME" ACDLabs 11.02 "7-(2-fluorobenzyl)quinolin-8-ol" XV1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "7-[(2-fluorophenyl)methyl]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 XV1 "Create component" 2009-09-11 RCSB XV1 "Modify aromatic_flag" 2011-06-04 RCSB XV1 "Modify descriptor" 2011-06-04 RCSB #