data_VH2 # _chem_comp.id VH2 _chem_comp.name "N-[5-[(4-BROMOPHENYL)METHYL]-4-HYDROXY-1,3-THIAZOL-2-YL]NAPHTHALENE-1-SULFONAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 Br N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PITSTOP 2" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-25 _chem_comp.pdbx_modified_date 2021-03-01 _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 475.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VH2 _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 2XZH _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 VH2 CBA CBA C 0 1 Y N N 47.797 -5.422 23.601 4.981 0.011 0.101 CBA VH2 1 VH2 CAP CAP C 0 1 Y N N 47.821 -4.185 24.294 5.079 -0.393 1.444 CAP VH2 2 VH2 CAG CAG C 0 1 Y N N 47.872 -2.928 23.653 5.933 0.255 2.281 CAG VH2 3 VH2 CAF CAF C 0 1 Y N N 47.945 -2.955 22.253 6.716 1.316 1.828 CAF VH2 4 VH2 CAN CAN C 0 1 Y N N 47.960 -4.161 21.546 6.647 1.735 0.535 CAN VH2 5 VH2 CAZ CAZ C 0 1 Y N N 47.844 -5.403 22.182 5.777 1.089 -0.360 CAZ VH2 6 VH2 CAO CAO C 0 1 Y N N 47.852 -6.598 21.461 5.679 1.493 -1.702 CAO VH2 7 VH2 CAH CAH C 0 1 Y N N 47.781 -7.835 22.111 4.824 0.844 -2.540 CAH VH2 8 VH2 CAK CAK C 0 1 Y N N 47.698 -7.874 23.500 4.042 -0.216 -2.086 CAK VH2 9 VH2 CAW CAW C 0 1 Y N N 47.700 -6.690 24.236 4.114 -0.638 -0.794 CAW VH2 10 VH2 SBB SBB S 0 1 N N N 47.648 -6.891 25.969 3.119 -1.985 -0.246 SBB VH2 11 VH2 OAB OAB O 0 1 N N N 46.674 -5.909 26.457 2.316 -2.368 -1.354 OAB VH2 12 VH2 OAC OAC O 0 1 N N N 47.259 -8.314 26.337 3.993 -2.881 0.428 OAC VH2 13 VH2 NAR NAR N 0 1 N N N 49.130 -6.524 26.569 2.082 -1.393 0.901 NAR VH2 14 VH2 CAV CAV C 0 1 Y N N 50.119 -7.344 26.544 1.121 -0.458 0.549 CAV VH2 15 VH2 SAS SAS S 0 1 Y N N 50.042 -9.024 26.138 0.070 0.325 1.647 SAS VH2 16 VH2 NAQ NAQ N 0 1 Y N N 51.363 -6.960 26.839 0.893 -0.045 -0.660 NAQ VH2 17 VH2 CAX CAX C 0 1 Y N N 52.266 -7.931 26.743 -0.064 0.855 -0.814 CAX VH2 18 VH2 OAA OAA O 0 1 N N N 53.464 -7.707 26.969 -0.403 1.369 -2.028 OAA VH2 19 VH2 CAY CAY C 0 1 Y N N 51.775 -9.186 26.357 -0.670 1.218 0.321 CAY VH2 20 VH2 CAE CAE C 0 1 N N N 52.618 -10.319 26.230 -1.788 2.221 0.445 CAE VH2 21 VH2 CAU CAU C 0 1 Y N N 52.175 -11.599 25.924 -3.113 1.515 0.316 CAU VH2 22 VH2 CAL CAL C 0 1 Y N N 52.974 -12.473 25.200 -3.743 1.019 1.442 CAL VH2 23 VH2 CAI CAI C 0 1 Y N N 52.536 -13.776 24.913 -4.959 0.370 1.325 CAI VH2 24 VH2 CAT CAT C 0 1 Y N N 51.255 -14.121 25.349 -5.544 0.218 0.081 CAT VH2 25 VH2 BR BR BR 0 0 N N N 50.685 -15.904 24.882 -7.206 -0.668 -0.080 BR VH2 26 VH2 CAJ CAJ C 0 1 Y N N 50.491 -13.284 26.084 -4.912 0.714 -1.046 CAJ VH2 27 VH2 CAM CAM C 0 1 Y N N 50.924 -12.008 26.365 -3.700 1.367 -0.927 CAM VH2 28 VH2 HAP HAP H 0 1 N N N 47.799 -4.206 25.374 4.478 -1.213 1.809 HAP VH2 29 VH2 HAG HAG H 0 1 N N N 47.856 -2.001 24.208 6.006 -0.056 3.313 HAG VH2 30 VH2 HAF HAF H 0 1 N N N 47.991 -2.023 21.709 7.386 1.813 2.513 HAF VH2 31 VH2 HAN HAN H 0 1 N N N 48.065 -4.134 20.471 7.259 2.558 0.198 HAN VH2 32 VH2 HAO HAO H 0 1 N N N 47.914 -6.567 20.383 6.279 2.313 -2.068 HAO VH2 33 VH2 HAH HAH H 0 1 N N N 47.791 -8.752 21.540 4.751 1.157 -3.571 HAH VH2 34 VH2 HAK HAK H 0 1 N N N 47.632 -8.824 24.009 3.371 -0.713 -2.772 HAK VH2 35 VH2 HAR HAR H 0 1 N N N 49.435 -5.729 26.044 2.146 -1.701 1.819 HAR VH2 36 VH2 HAA HAA H 0 1 N N N 53.936 -7.650 26.147 -1.033 0.828 -2.522 HAA VH2 37 VH2 HAE1 HAE1 H 0 0 N N N 53.312 -10.061 25.417 -1.730 2.711 1.416 HAE1 VH2 38 VH2 HAE2 HAE2 H 0 0 N N N 52.955 -10.452 27.269 -1.696 2.967 -0.345 HAE2 VH2 39 VH2 HAL HAL H 0 1 N N N 53.944 -12.147 24.853 -3.286 1.137 2.413 HAL VH2 40 VH2 HAM HAM H 0 1 N N N 50.296 -11.331 26.924 -3.209 1.759 -1.805 HAM VH2 41 VH2 HAI HAI H 0 1 N N N 53.160 -14.478 24.380 -5.451 -0.017 2.204 HAI VH2 42 VH2 HAJ HAJ H 0 1 N N N 49.533 -13.618 26.454 -5.369 0.595 -2.017 HAJ VH2 43 # # 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 VH2 CBA CAP SING Y N 1 VH2 CBA CAZ DOUB Y N 2 VH2 CBA CAW SING Y N 3 VH2 CAP CAG DOUB Y N 4 VH2 CAG CAF SING Y N 5 VH2 CAF CAN DOUB Y N 6 VH2 CAN CAZ SING Y N 7 VH2 CAZ CAO SING Y N 8 VH2 CAO CAH DOUB Y N 9 VH2 CAH CAK SING Y N 10 VH2 CAK CAW DOUB Y N 11 VH2 CAW SBB SING N N 12 VH2 SBB OAB DOUB N N 13 VH2 SBB OAC DOUB N N 14 VH2 SBB NAR SING N N 15 VH2 NAR CAV SING N N 16 VH2 CAV SAS SING Y N 17 VH2 CAV NAQ DOUB Y N 18 VH2 SAS CAY SING Y N 19 VH2 NAQ CAX SING Y N 20 VH2 CAX OAA SING N N 21 VH2 CAX CAY DOUB Y N 22 VH2 CAY CAE SING N N 23 VH2 CAE CAU SING N N 24 VH2 CAU CAL SING Y N 25 VH2 CAU CAM DOUB Y N 26 VH2 CAL CAI DOUB Y N 27 VH2 CAI CAT SING Y N 28 VH2 CAT BR SING N N 29 VH2 CAT CAJ DOUB Y N 30 VH2 CAJ CAM SING Y N 31 VH2 CAP HAP SING N N 32 VH2 CAG HAG SING N N 33 VH2 CAF HAF SING N N 34 VH2 CAN HAN SING N N 35 VH2 CAO HAO SING N N 36 VH2 CAH HAH SING N N 37 VH2 CAK HAK SING N N 38 VH2 NAR HAR SING N N 39 VH2 OAA HAA SING N N 40 VH2 CAE HAE1 SING N N 41 VH2 CAE HAE2 SING N N 42 VH2 CAL HAL SING N N 43 VH2 CAM HAM SING N N 44 VH2 CAI HAI SING N N 45 VH2 CAJ HAJ SING N N 46 # # 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 VH2 SMILES_CANONICAL CACTVS 3.352 "Oc1nc(N[S](=O)(=O)c2cccc3ccccc23)sc1Cc4ccc(Br)cc4" VH2 SMILES CACTVS 3.352 "Oc1nc(N[S](=O)(=O)c2cccc3ccccc23)sc1Cc4ccc(Br)cc4" VH2 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc2c(c1)cccc2S(=O)(=O)Nc3nc(c(s3)Cc4ccc(cc4)Br)O" VH2 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc2c(c1)cccc2S(=O)(=O)Nc3nc(c(s3)Cc4ccc(cc4)Br)O" VH2 InChI InChI 1.03 "InChI=1S/C20H15BrN2O3S2/c21-15-10-8-13(9-11-15)12-17-19(24)22-20(27-17)23-28(25,26)18-7-3-5-14-4-1-2-6-16(14)18/h1-11,24H,12H2,(H,22,23)" VH2 InChIKey InChI 1.03 ULFLIVGUMGQSSF-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id VH2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "N-[5-[(4-bromophenyl)methyl]-4-hydroxy-1,3-thiazol-2-yl]naphthalene-1-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VH2 "Create component" 2010-11-25 EBI VH2 "Modify aromatic_flag" 2011-06-04 RCSB VH2 "Modify descriptor" 2011-06-04 RCSB VH2 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id VH2 _pdbx_chem_comp_synonyms.name "PITSTOP 2" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##