data_0MB # _chem_comp.id 0MB _chem_comp.name "1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-06 _chem_comp.pdbx_modified_date 2014-09-05 _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 260.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0MB _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 4AH9 _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 0MB NJ NJ N 0 1 Y N N 6.099 -19.216 2.572 1.363 -1.829 0.209 NJ 0MB 1 0MB NK NK N 0 1 Y N N 5.005 -17.970 0.932 0.424 0.191 -0.088 NK 0MB 2 0MB NL NL N 0 1 N N N 0.004 -17.746 0.443 -4.315 1.723 -0.231 NL 0MB 3 0MB NQ NQ N 0 1 N N N 2.752 -18.847 0.778 -1.993 0.105 -0.095 NQ 0MB 4 0MB CAA CAA C 0 1 Y N N 9.544 -15.790 1.255 5.383 1.212 -0.194 CAA 0MB 5 0MB CAC CAC C 0 1 Y N N 9.534 -16.893 2.118 5.255 -0.152 0.000 CAC 0MB 6 0MB CAB CAB C 0 1 Y N N 8.388 -15.483 0.524 4.258 2.007 -0.317 CAB 0MB 7 0MB CAE CAE C 0 1 Y N N 8.435 -17.727 2.321 4.002 -0.726 0.073 CAE 0MB 8 0MB CAD CAD C 0 1 Y N N 7.293 -16.309 0.716 3.000 1.443 -0.246 CAD 0MB 9 0MB CAF CAF C 0 1 N N N 0.114 -19.095 -0.205 -5.018 0.456 -0.539 CAF 0MB 10 0MB CAG CAG C 0 1 N N N 1.238 -16.902 0.398 -3.648 1.619 1.044 CAG 0MB 11 0MB CAI CAI C 0 1 N N N 2.368 -17.760 -0.149 -2.180 1.179 0.909 CAI 0MB 12 0MB SAM SAM S 0 1 Y N N 4.558 -19.915 2.537 -0.314 -2.096 0.234 SAM 0MB 13 0MB CAN CAN C 0 1 Y N N 7.331 -17.410 1.558 2.865 0.070 -0.050 CAN 0MB 14 0MB CAO CAO C 0 1 Y N N 6.142 -18.220 1.689 1.516 -0.542 0.026 CAO 0MB 15 0MB C9 C9 C 0 1 N N N 0.583 -20.107 0.826 -4.113 -0.563 -1.066 C9 0MB 16 0MB CAP CAP C 0 1 Y N N 4.027 -18.807 1.308 -0.725 -0.441 -0.006 CAP 0MB 17 0MB C10 C10 C 0 1 N N N 1.743 -19.514 1.610 -3.003 -0.924 -0.057 C10 0MB 18 0MB HL HL H 0 1 N N N -0.729 -17.244 -0.016 -3.662 1.961 -0.962 HL 0MB 19 0MB HAF1 HAF1 H 0 0 N N N -0.869 -19.397 -0.596 -5.483 0.079 0.371 HAF1 0MB 20 0MB HAF2 HAF2 H 0 0 N N N 0.839 -19.048 -1.031 -5.796 0.654 -1.277 HAF2 0MB 21 0MB HAG1 HAG1 H 0 0 N N N 1.075 -16.035 -0.259 -3.682 2.590 1.539 HAG1 0MB 22 0MB HAG2 HAG2 H 0 0 N N N 1.490 -16.553 1.410 -4.178 0.893 1.661 HAG2 0MB 23 0MB HAI1 HAI1 H 0 0 N N N 3.245 -17.119 -0.324 -1.829 0.821 1.877 HAI1 0MB 24 0MB HAI2 HAI2 H 0 0 N N N 2.044 -18.206 -1.101 -1.580 2.042 0.617 HAI2 0MB 25 0MB H101 H101 H 0 0 N N N 2.235 -20.326 2.165 -2.559 -1.882 -0.328 H101 0MB 26 0MB H102 H102 H 0 0 N N N 1.339 -18.777 2.320 -3.426 -0.985 0.946 H102 0MB 27 0MB HAA HAA H 0 1 N N N 10.432 -15.183 1.154 6.365 1.658 -0.246 HAA 0MB 28 0MB HAB HAB H 0 1 N N N 8.353 -14.644 -0.155 4.364 3.071 -0.469 HAB 0MB 29 0MB HAC HAC H 0 1 N N N 10.440 -17.113 2.664 6.137 -0.768 0.095 HAC 0MB 30 0MB HAD HAD H 0 1 N N N 6.376 -16.087 0.191 2.122 2.065 -0.342 HAD 0MB 31 0MB HAE HAE H 0 1 N N N 8.447 -18.552 3.018 3.903 -1.791 0.224 HAE 0MB 32 0MB H91C H91C H 0 0 N N N -0.243 -20.344 1.512 -4.686 -1.460 -1.299 H91C 0MB 33 0MB H92C H92C H 0 0 N N N 0.912 -21.025 0.318 -3.653 -0.190 -1.981 H92C 0MB 34 # 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 0MB NJ SAM SING Y N 1 0MB NJ CAO DOUB Y N 2 0MB NK CAO SING Y N 3 0MB NK CAP DOUB Y N 4 0MB NL CAF SING N N 5 0MB NL CAG SING N N 6 0MB NQ CAI SING N N 7 0MB NQ CAP SING N N 8 0MB NQ C10 SING N N 9 0MB CAA CAB DOUB Y N 10 0MB CAA CAC SING Y N 11 0MB CAB CAD SING Y N 12 0MB CAC CAE DOUB Y N 13 0MB CAD CAN DOUB Y N 14 0MB CAE CAN SING Y N 15 0MB CAF C9 SING N N 16 0MB CAG CAI SING N N 17 0MB SAM CAP SING Y N 18 0MB CAN CAO SING N N 19 0MB C9 C10 SING N N 20 0MB NL HL SING N N 21 0MB CAF HAF1 SING N N 22 0MB CAF HAF2 SING N N 23 0MB CAG HAG1 SING N N 24 0MB CAG HAG2 SING N N 25 0MB CAI HAI1 SING N N 26 0MB CAI HAI2 SING N N 27 0MB C10 H101 SING N N 28 0MB C10 H102 SING N N 29 0MB CAA HAA SING N N 30 0MB CAB HAB SING N N 31 0MB CAC HAC SING N N 32 0MB CAD HAD SING N N 33 0MB CAE HAE SING N N 34 0MB C9 H91C SING N N 35 0MB C9 H92C 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 0MB SMILES ACDLabs 12.01 "n1c(snc1c2ccccc2)N3CCCNCC3" 0MB InChI InChI 1.03 "InChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2" 0MB InChIKey InChI 1.03 IENGAZSTLAONAR-UHFFFAOYSA-N 0MB SMILES_CANONICAL CACTVS 3.385 "C1CNCCN(C1)c2snc(n2)c3ccccc3" 0MB SMILES CACTVS 3.385 "C1CNCCN(C1)c2snc(n2)c3ccccc3" 0MB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2nc(sn2)N3CCCNCC3" 0MB SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2nc(sn2)N3CCCNCC3" # 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 0MB "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane" 0MB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0MB "Create component" 2012-02-06 EBI 0MB "Initial release" 2012-12-14 RCSB 0MB "Modify descriptor" 2014-09-05 RCSB #