data_G9P # _chem_comp.id G9P _chem_comp.name "(11bR)-3-oxo-1,2,3,11b-tetrahydrochromeno[4,3,2-de]isoquinoline-10-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,11b-Dihydro-[1]benzopyrano[4,3,2-de]isoquinolin-3(2H)-one-10-sulphonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-03 _chem_comp.pdbx_modified_date 2020-06-17 _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 317.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G9P _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 3KI4 _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 G9P N11 N11 N 0 1 N N N -14.940 6.620 -10.413 2.295 2.574 -0.043 N11 G9P 1 G9P OAA OAA O 0 1 N N N -14.996 5.336 -12.289 4.523 2.498 -0.071 OAA G9P 2 G9P OAB OAB O 0 1 N N N -17.286 7.762 -2.610 -4.720 0.612 -1.120 OAB G9P 3 G9P OAC OAC O 0 1 N N N -15.185 7.413 -3.724 -3.745 1.816 0.657 OAC G9P 4 G9P OAD OAD O 0 1 N N N -16.501 9.470 -4.179 -4.876 -0.385 1.010 OAD G9P 5 G9P CAE CAE C 0 1 Y N N -18.225 3.077 -10.935 4.465 -1.666 0.661 CAE G9P 6 G9P CAF CAF C 0 1 Y N N -18.981 3.636 -9.890 3.312 -2.333 0.289 CAF G9P 7 G9P CAG CAG C 0 1 Y N N -17.051 3.753 -11.351 4.535 -0.288 0.575 CAG G9P 8 G9P CAH CAH C 0 1 Y N N -18.514 6.601 -4.970 -2.461 -1.715 0.090 CAH G9P 9 G9P CAI CAI C 0 1 Y N N -19.188 5.968 -6.002 -1.255 -2.370 -0.092 CAI G9P 10 G9P CAJ CAJ C 0 1 Y N N -16.839 7.392 -6.508 -1.378 0.396 -0.248 CAJ G9P 11 G9P CAK CAK C 0 1 N N N -15.483 6.967 -9.052 1.017 1.870 0.041 CAK G9P 12 G9P OAM OAM O 0 1 N N N -19.371 5.373 -8.279 1.077 -2.274 -0.547 OAM G9P 13 G9P CAN CAN C 0 1 N N N -15.476 5.597 -11.177 3.465 1.903 -0.007 CAN G9P 14 G9P CAO CAO C 0 1 Y N N -17.346 7.307 -5.213 -2.522 -0.335 0.013 CAO G9P 15 G9P CAP CAP C 0 1 Y N N -18.689 6.029 -7.294 -0.107 -1.636 -0.352 CAP G9P 16 G9P CAQ CAQ C 0 1 Y N N -18.608 4.825 -9.289 2.211 -1.624 -0.172 CAQ G9P 17 G9P CAR CAR C 0 1 Y N N -16.640 4.930 -10.732 3.434 0.428 0.113 CAR G9P 18 G9P CAS CAS C 0 1 Y N N -17.520 6.742 -7.545 -0.172 -0.252 -0.432 CAS G9P 19 G9P CAT CAT C 0 1 Y N N -17.412 5.479 -9.695 2.269 -0.245 -0.254 CAT G9P 20 G9P CAU CAU C 0 1 N N R -17.012 6.794 -8.999 1.078 0.544 -0.722 CAU G9P 21 G9P SAV SAV S 0 1 N N N -16.529 8.062 -3.889 -4.060 0.492 0.246 SAV G9P 22 G9P HN11 HN11 H 0 0 N N N -14.169 7.144 -10.776 2.302 3.540 -0.131 HN11 G9P 23 G9P HOAB HOAB H 0 0 N N N -16.737 7.248 -2.030 -5.578 1.055 -1.105 HOAB G9P 24 G9P HAE HAE H 0 1 N N N -18.531 2.156 -11.409 5.316 -2.224 1.021 HAE G9P 25 G9P HAF HAF H 0 1 N N N -19.871 3.127 -9.550 3.269 -3.410 0.356 HAF G9P 26 G9P HAG HAG H 0 1 N N N -16.465 3.348 -12.163 5.438 0.229 0.864 HAG G9P 27 G9P HAH HAH H 0 1 N N N -18.903 6.544 -3.964 -3.358 -2.282 0.293 HAH G9P 28 G9P HAI HAI H 0 1 N N N -20.101 5.428 -5.800 -1.211 -3.447 -0.031 HAI G9P 29 G9P HAJ HAJ H 0 1 N N N -15.936 7.950 -6.709 -1.427 1.473 -0.309 HAJ G9P 30 G9P HAK HAK H 0 1 N N N -15.024 6.302 -8.306 0.785 1.671 1.087 HAK G9P 31 G9P HAKA HAKA H 0 0 N N N -15.236 8.015 -8.827 0.233 2.494 -0.387 HAKA G9P 32 G9P HAU HAU H 0 1 N N N -17.462 7.658 -9.509 1.170 0.738 -1.790 HAU G9P 33 # # 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 G9P CAN N11 SING N N 1 G9P N11 CAK SING N N 2 G9P N11 HN11 SING N N 3 G9P OAA CAN DOUB N N 4 G9P SAV OAB SING N N 5 G9P OAB HOAB SING N N 6 G9P SAV OAC DOUB N N 7 G9P OAD SAV DOUB N N 8 G9P CAG CAE DOUB Y N 9 G9P CAE CAF SING Y N 10 G9P CAE HAE SING N N 11 G9P CAF CAQ DOUB Y N 12 G9P CAF HAF SING N N 13 G9P CAG CAR SING Y N 14 G9P CAG HAG SING N N 15 G9P CAI CAH DOUB Y N 16 G9P CAO CAH SING Y N 17 G9P CAH HAH SING N N 18 G9P CAP CAI SING Y N 19 G9P CAI HAI SING N N 20 G9P CAS CAJ SING Y N 21 G9P CAJ CAO DOUB Y N 22 G9P CAJ HAJ SING N N 23 G9P CAK CAU SING N N 24 G9P CAK HAK SING N N 25 G9P CAK HAKA SING N N 26 G9P CAQ OAM SING N N 27 G9P OAM CAP SING N N 28 G9P CAN CAR SING N N 29 G9P CAO SAV SING N N 30 G9P CAS CAP DOUB Y N 31 G9P CAT CAQ SING Y N 32 G9P CAR CAT DOUB Y N 33 G9P CAU CAS SING N N 34 G9P CAT CAU SING N N 35 G9P CAU HAU SING N N 36 # # 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 G9P SMILES_CANONICAL CACTVS 3.352 "O[S](=O)(=O)c1ccc2Oc3cccc4C(=O)NC[C@H](c2c1)c34" G9P SMILES CACTVS 3.352 "O[S](=O)(=O)c1ccc2Oc3cccc4C(=O)NC[CH](c2c1)c34" G9P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c3c(c1)Oc4ccc(cc4[C@H]3CNC2=O)S(=O)(=O)O" G9P SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c3c(c1)Oc4ccc(cc4C3CNC2=O)S(=O)(=O)O" G9P InChI InChI 1.03 "InChI=1S/C15H11NO5S/c17-15-9-2-1-3-13-14(9)11(7-16-15)10-6-8(22(18,19)20)4-5-12(10)21-13/h1-6,11H,7H2,(H,16,17)(H,18,19,20)/t11-/m1/s1" G9P InChIKey InChI 1.03 XIIAPOBAFRAUGJ-LLVKDONJSA-N # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G9P "Create component" 2009-11-03 RCSB G9P "Modify aromatic_flag" 2011-06-04 RCSB G9P "Modify descriptor" 2011-06-04 RCSB G9P "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id G9P _pdbx_chem_comp_synonyms.name "1,11b-Dihydro-[1]benzopyrano[4,3,2-de]isoquinolin-3(2H)-one-10-sulphonic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##