data_VH1 # _chem_comp.id VH1 _chem_comp.name "2-(4-AMINOBENZYL)-1,3-DIOXO-2,3-DIHYDRO-1H-BENZO[DE]ISOQUINOLINE-5-SULFONATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H13 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2010-11-25 _chem_comp.pdbx_modified_date 2011-08-12 _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 382.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VH1 _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 2XZG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 VH1 CAJ CAJ C 0 1 Y N N 46.083 -7.562 26.251 -4.535 -0.374 0.077 CAJ VH1 1 VH1 CAH CAH C 0 1 Y N N 46.175 -6.267 26.783 -5.366 0.158 -0.889 CAH VH1 2 VH1 CAQ CAQ C 0 1 Y N N 46.519 -5.194 25.959 -5.322 1.518 -1.170 CAQ VH1 3 VH1 NAA NAA N 0 1 N N N 46.591 -3.940 26.474 -6.162 2.059 -2.146 NAA VH1 4 VH1 CAI CAI C 0 1 Y N N 46.792 -5.412 24.605 -4.441 2.338 -0.477 CAI VH1 5 VH1 CAK CAK C 0 1 Y N N 46.726 -6.707 24.082 -3.612 1.800 0.488 CAK VH1 6 VH1 CAR CAR C 0 1 Y N N 46.368 -7.776 24.912 -3.659 0.446 0.765 CAR VH1 7 VH1 CAP CAP C 0 1 N N N 46.263 -9.156 24.281 -2.753 -0.137 1.819 CAP VH1 8 VH1 NAZ NAZ N 0 1 N N N 47.490 -9.962 24.313 -1.492 -0.556 1.202 NAZ VH1 9 VH1 CAU CAU C 0 1 N N N 48.410 -9.827 23.298 -0.480 0.329 1.130 CAU VH1 10 VH1 OAC OAC O 0 1 N N N 48.157 -9.013 22.429 -0.626 1.451 1.575 OAC VH1 11 VH1 CAX CAX C 0 1 Y N N 49.574 -10.597 23.292 0.801 -0.055 0.519 CAX VH1 12 VH1 CAY CAY C 0 1 Y N N 49.759 -11.529 24.349 0.944 -1.366 0.010 CAY VH1 13 VH1 CAO CAO C 0 1 Y N N 50.505 -10.467 22.275 1.870 0.825 0.424 CAO VH1 14 VH1 CAS CAS C 0 1 Y N N 51.640 -11.256 22.308 3.061 0.415 -0.163 CAS VH1 15 VH1 SBA SBA S 0 1 N N N 52.845 -11.172 21.020 4.402 1.553 -0.269 SBA VH1 16 VH1 OAF OAF O 0 1 N N N 52.613 -12.271 20.183 5.222 1.108 -1.342 OAF VH1 17 VH1 OAE OAE O 0 1 N N N 54.156 -11.415 21.663 3.831 2.853 -0.215 OAE VH1 18 VH1 OAD OAD O -1 1 N N N 52.809 -9.895 20.252 5.229 1.393 0.998 OAD VH1 19 VH1 CAN CAN C 0 1 Y N N 51.843 -12.177 23.342 3.217 -0.847 -0.660 CAN VH1 20 VH1 CAV CAV C 0 1 Y N N 50.909 -12.340 24.374 2.158 -1.769 -0.584 CAV VH1 21 VH1 CAL CAL C 0 1 Y N N 51.120 -13.250 25.426 2.269 -3.079 -1.081 CAL VH1 22 VH1 CAG CAG C 0 1 Y N N 50.186 -13.396 26.460 1.213 -3.939 -0.984 CAG VH1 23 VH1 CAM CAM C 0 1 Y N N 49.023 -12.595 26.420 0.011 -3.553 -0.401 CAM VH1 24 VH1 CAW CAW C 0 1 Y N N 48.809 -11.669 25.368 -0.139 -2.269 0.101 CAW VH1 25 VH1 CAT CAT C 0 1 N N N 47.653 -10.887 25.330 -1.387 -1.814 0.731 CAT VH1 26 VH1 OAB OAB O 0 1 N N N 46.796 -10.934 26.195 -2.330 -2.575 0.824 OAB VH1 27 VH1 HAJ HAJ H 0 1 N N N 45.791 -8.388 26.882 -4.572 -1.430 0.299 HAJ VH1 28 VH1 HAH HAH H 0 1 N N N 45.979 -6.100 27.832 -6.050 -0.483 -1.426 HAH VH1 29 VH1 HAA1 HAA1 H 0 0 N N N 46.609 -3.990 27.473 -6.777 1.485 -2.629 HAA1 VH1 30 VH1 HAA2 HAA2 H 0 0 N N N 47.424 -3.493 26.148 -6.130 3.008 -2.341 HAA2 VH1 31 VH1 HAI HAI H 0 1 N N N 47.053 -4.582 23.965 -4.404 3.396 -0.693 HAI VH1 32 VH1 HAK HAK H 0 1 N N N 46.951 -6.882 23.040 -2.927 2.438 1.026 HAK VH1 33 VH1 HAP1 HAP1 H 0 0 N N N 45.488 -9.712 24.829 -2.552 0.615 2.582 HAP1 VH1 34 VH1 HAP2 HAP2 H 0 0 N N N 46.036 -8.989 23.218 -3.238 -0.999 2.277 HAP2 VH1 35 VH1 HAO HAO H 0 1 N N N 50.348 -9.763 21.471 1.776 1.830 0.808 HAO VH1 36 VH1 HAN HAN H 0 1 N N N 52.741 -12.777 23.345 4.154 -1.137 -1.111 HAN VH1 37 VH1 HAL HAL H 0 1 N N N 52.019 -13.848 25.437 3.191 -3.407 -1.539 HAL VH1 38 VH1 HAG HAG H 0 1 N N N 50.350 -14.099 27.263 1.313 -4.942 -1.370 HAG VH1 39 VH1 HAM HAM H 0 1 N N N 48.285 -12.690 27.203 -0.808 -4.255 -0.340 HAM VH1 40 # 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 VH1 CAJ CAH SING Y N 1 VH1 CAJ CAR DOUB Y N 2 VH1 CAH CAQ DOUB Y N 3 VH1 CAQ NAA SING N N 4 VH1 CAQ CAI SING Y N 5 VH1 CAI CAK DOUB Y N 6 VH1 CAK CAR SING Y N 7 VH1 CAR CAP SING N N 8 VH1 CAP NAZ SING N N 9 VH1 NAZ CAU SING N N 10 VH1 NAZ CAT SING N N 11 VH1 CAU OAC DOUB N N 12 VH1 CAU CAX SING N N 13 VH1 CAX CAY SING Y N 14 VH1 CAX CAO DOUB Y N 15 VH1 CAY CAV DOUB Y N 16 VH1 CAY CAW SING Y N 17 VH1 CAO CAS SING Y N 18 VH1 CAS SBA SING N N 19 VH1 CAS CAN DOUB Y N 20 VH1 SBA OAF DOUB N N 21 VH1 SBA OAE DOUB N N 22 VH1 SBA OAD SING N N 23 VH1 CAN CAV SING Y N 24 VH1 CAV CAL SING Y N 25 VH1 CAL CAG DOUB Y N 26 VH1 CAG CAM SING Y N 27 VH1 CAM CAW DOUB Y N 28 VH1 CAW CAT SING N N 29 VH1 CAT OAB DOUB N N 30 VH1 CAJ HAJ SING N N 31 VH1 CAH HAH SING N N 32 VH1 NAA HAA1 SING N N 33 VH1 NAA HAA2 SING N N 34 VH1 CAI HAI SING N N 35 VH1 CAK HAK SING N N 36 VH1 CAP HAP1 SING N N 37 VH1 CAP HAP2 SING N N 38 VH1 CAO HAO SING N N 39 VH1 CAN HAN SING N N 40 VH1 CAL HAL SING N N 41 VH1 CAG HAG SING N N 42 VH1 CAM HAM SING N N 43 # 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 VH1 SMILES_CANONICAL CACTVS 3.352 "Nc1ccc(CN2C(=O)c3cccc4cc(cc(C2=O)c34)[S](O)(=O)=O)cc1" VH1 SMILES CACTVS 3.352 "Nc1ccc(CN2C(=O)c3cccc4cc(cc(C2=O)c34)[S](O)(=O)=O)cc1" VH1 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc2cc(cc3c2c(c1)C(=O)N(C3=O)Cc4ccc(cc4)N)S(=O)(=O)O" VH1 SMILES "OpenEye OEToolkits" 1.6.1 "c1cc2cc(cc3c2c(c1)C(=O)N(C3=O)Cc4ccc(cc4)N)S(=O)(=O)O" VH1 InChI InChI 1.03 "InChI=1S/C19H14N2O5S/c20-13-6-4-11(5-7-13)10-21-18(22)15-3-1-2-12-8-14(27(24,25)26)9-16(17(12)15)19(21)23/h1-9H,10,20H2,(H,24,25,26)/p-1" VH1 InChIKey InChI 1.03 DTGCLOCEXRIHBE-UHFFFAOYSA-M # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VH1 "Create component" 2010-11-25 EBI VH1 "Modify aromatic_flag" 2011-06-04 RCSB VH1 "Modify descriptor" 2011-06-04 RCSB #