data_C1H # _chem_comp.id C1H _chem_comp.name "4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N5 O9 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-05 _chem_comp.pdbx_modified_date 2011-06-17 _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 481.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C1H _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 3NI5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 C1H OAA OAA O -1 1 N N N 4.064 9.906 11.714 -10.186 2.325 0.898 OAA C1H 1 C1H NAB NAB N 1 1 N N N 3.092 9.357 12.558 -10.381 1.654 -0.100 NAB C1H 2 C1H OAC OAC O 0 1 N N N -2.947 9.113 8.264 -2.516 -1.993 -1.225 OAC C1H 3 C1H OAD OAD O 0 1 N N N -6.574 5.282 12.782 3.450 -3.081 1.133 OAD C1H 4 C1H OAE OAE O 0 1 N N N 2.086 8.600 12.018 -9.332 0.875 -0.645 OAE C1H 5 C1H CAF CAF C 0 1 N N N 1.001 8.046 12.780 -8.102 0.970 0.077 CAF C1H 6 C1H CAG CAG C 0 1 N N N -0.009 9.106 13.227 -7.045 0.092 -0.598 CAG C1H 7 C1H CAH CAH C 0 1 N N N -1.286 9.080 12.390 -5.729 0.195 0.175 CAH C1H 8 C1H CAI CAI C 0 1 N N N -1.009 9.247 10.891 -4.673 -0.683 -0.500 CAI C1H 9 C1H OAJ OAJ O 0 1 N N N -2.082 9.945 10.257 -3.423 -0.586 0.233 OAJ C1H 10 C1H CAK CAK C 0 1 N N N -3.098 9.236 9.476 -2.383 -1.304 -0.233 CAK C1H 11 C1H CAL CAL C 0 1 Y N N -4.330 8.660 10.136 -1.080 -1.255 0.461 CAL C1H 12 C1H CAM CAM C 0 1 Y N N -4.213 7.681 11.146 -0.000 -1.998 -0.019 CAM C1H 13 C1H CAN CAN C 0 1 Y N N -5.354 7.123 11.741 1.214 -1.946 0.634 CAN C1H 14 C1H SAO SAO S 0 1 N N N -5.351 6.017 12.926 2.578 -2.883 0.029 SAO C1H 15 C1H NAP NAP N 0 1 N N N -4.191 5.033 13.193 3.394 -1.922 -1.045 NAP C1H 16 C1H CAQ CAQ C 0 1 Y N N -4.315 3.926 14.045 4.022 -0.767 -0.604 CAQ C1H 17 C1H NAR NAR N 0 1 Y N N -3.309 3.036 14.348 4.046 -0.325 0.621 NAR C1H 18 C1H NAS NAS N 0 1 Y N N -3.704 1.988 15.252 4.669 0.749 0.843 NAS C1H 19 C1H OAT OAT O 0 1 N N N -5.316 1.023 18.124 7.476 2.486 0.306 OAT C1H 20 C1H CAU CAU C 0 1 Y N N -5.595 9.098 9.713 -0.922 -0.460 1.599 CAU C1H 21 C1H CAV CAV C 0 1 Y N N -6.740 8.566 10.295 0.298 -0.418 2.242 CAV C1H 22 C1H CAW CAW C 0 1 Y N N -6.604 7.605 11.304 1.362 -1.161 1.764 CAW C1H 23 C1H OAX OAX O 0 1 N N N -5.479 6.790 14.128 2.027 -3.952 -0.727 OAX C1H 24 C1H SAY SAY S 0 1 Y N N -5.753 3.466 14.888 4.937 0.366 -1.600 SAY C1H 25 C1H CAZ CAZ C 0 1 Y N N -5.012 2.102 15.659 5.239 1.337 -0.158 CAZ C1H 26 C1H SBA SBA S 0 1 N N N -5.843 1.066 16.712 6.158 2.839 -0.091 SBA C1H 27 C1H NBB NBB N 0 1 N N N -5.712 -0.301 16.166 5.526 3.747 1.141 NBB C1H 28 C1H OBC OBC O 0 1 N N N -7.257 1.506 16.762 5.870 3.539 -1.294 OBC C1H 29 C1H ONA ONA O 0 1 N N N 3.163 9.575 13.763 -11.479 1.650 -0.626 ONA C1H 30 C1H HAF HAF H 0 1 N N N 0.477 7.309 12.153 -7.763 2.007 0.082 HAF C1H 31 C1H HAFA HAFA H 0 0 N N N 1.417 7.563 13.676 -8.254 0.633 1.102 HAFA C1H 32 C1H HAG HAG H 0 1 N N N -0.275 8.914 14.277 -7.384 -0.944 -0.603 HAG C1H 33 C1H HAGA HAGA H 0 0 N N N 0.456 10.097 13.124 -6.893 0.430 -1.623 HAGA C1H 34 C1H HAH HAH H 0 1 N N N -1.786 8.113 12.546 -5.390 1.231 0.180 HAH C1H 35 C1H HAHA HAHA H 0 0 N N N -1.935 9.905 12.719 -5.881 -0.143 1.200 HAHA C1H 36 C1H HAI HAI H 0 1 N N N -0.079 9.819 10.758 -5.011 -1.719 -0.505 HAI C1H 37 C1H HAIA HAIA H 0 0 N N N -0.905 8.253 10.431 -4.520 -0.346 -1.525 HAIA C1H 38 C1H HAM HAM H 0 1 N N N -3.233 7.358 11.465 -0.115 -2.611 -0.900 HAM C1H 39 C1H HNAP HNAP H 0 0 N N N -3.958 4.652 12.298 3.433 -2.168 -1.983 HNAP C1H 40 C1H HAU HAU H 0 1 N N N -5.678 9.846 8.938 -1.751 0.121 1.973 HAU C1H 41 C1H HAV HAV H 0 1 N N N -7.719 8.889 9.974 0.422 0.196 3.122 HAV C1H 42 C1H HAW HAW H 0 1 N N N -7.498 7.215 11.769 2.315 -1.125 2.272 HAW C1H 43 C1H HNBB HNBB H 0 0 N N N -6.052 -0.319 15.226 4.801 4.367 0.964 HNBB C1H 44 C1H HNBA HNBA H 0 0 N N N -4.750 -0.574 16.178 5.880 3.659 2.039 HNBA C1H 45 # 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 C1H OAA NAB SING N N 1 C1H NAB OAE SING N N 2 C1H NAB ONA DOUB N N 3 C1H OAC CAK DOUB N N 4 C1H OAD SAO DOUB N N 5 C1H OAE CAF SING N N 6 C1H CAF CAG SING N N 7 C1H CAG CAH SING N N 8 C1H CAH CAI SING N N 9 C1H CAI OAJ SING N N 10 C1H OAJ CAK SING N N 11 C1H CAK CAL SING N N 12 C1H CAL CAM DOUB Y N 13 C1H CAL CAU SING Y N 14 C1H CAM CAN SING Y N 15 C1H CAN SAO SING N N 16 C1H CAN CAW DOUB Y N 17 C1H SAO NAP SING N N 18 C1H SAO OAX DOUB N N 19 C1H NAP CAQ SING N N 20 C1H CAQ NAR DOUB Y N 21 C1H CAQ SAY SING Y N 22 C1H NAR NAS SING Y N 23 C1H NAS CAZ DOUB Y N 24 C1H OAT SBA DOUB N N 25 C1H CAU CAV DOUB Y N 26 C1H CAV CAW SING Y N 27 C1H SAY CAZ SING Y N 28 C1H CAZ SBA SING N N 29 C1H SBA NBB SING N N 30 C1H SBA OBC DOUB N N 31 C1H CAF HAF SING N N 32 C1H CAF HAFA SING N N 33 C1H CAG HAG SING N N 34 C1H CAG HAGA SING N N 35 C1H CAH HAH SING N N 36 C1H CAH HAHA SING N N 37 C1H CAI HAI SING N N 38 C1H CAI HAIA SING N N 39 C1H CAM HAM SING N N 40 C1H NAP HNAP SING N N 41 C1H CAU HAU SING N N 42 C1H CAV HAV SING N N 43 C1H CAW HAW SING N N 44 C1H NBB HNBB SING N N 45 C1H NBB HNBA 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 C1H SMILES ACDLabs 12.01 "O=S(=O)(c1nnc(s1)NS(=O)(=O)c2cc(C(=O)OCCCCO[N+]([O-])=O)ccc2)N" C1H SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1sc(N[S](=O)(=O)c2cccc(c2)C(=O)OCCCCO[N+]([O-])=O)nn1" C1H SMILES CACTVS 3.370 "N[S](=O)(=O)c1sc(N[S](=O)(=O)c2cccc(c2)C(=O)OCCCCO[N+]([O-])=O)nn1" C1H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)OCCCCO[N+](=O)[O-]" C1H SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)OCCCCO[N+](=O)[O-]" C1H InChI InChI 1.03 "InChI=1S/C13H15N5O9S3/c14-29(22,23)13-16-15-12(28-13)17-30(24,25)10-5-3-4-9(8-10)11(19)26-6-1-2-7-27-18(20)21/h3-5,8H,1-2,6-7H2,(H,15,17)(H2,14,22,23)" C1H InChIKey InChI 1.03 QCXYDHYYUCXOLH-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 C1H "SYSTEMATIC NAME" ACDLabs 12.01 "4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate" C1H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-nitrooxybutyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C1H "Create component" 2010-07-05 PDBJ C1H "Modify aromatic_flag" 2011-06-04 RCSB C1H "Modify descriptor" 2011-06-04 RCSB #