data_HBT # _chem_comp.id HBT _chem_comp.name "(6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 359.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HBT _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 3HMV _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 HBT O2 O2 O 0 1 N N N -12.745 -24.194 -2.067 -3.073 2.345 1.020 O2 HBT 1 HBT N2 N2 N 1 1 N N N -12.896 -24.986 -2.970 -3.860 1.951 0.178 N2 HBT 2 HBT O3 O3 O -1 1 N N N -12.097 -25.235 -3.846 -4.414 2.748 -0.558 O3 HBT 3 HBT C13 C13 C 0 1 Y N N -14.226 -25.579 -3.008 -4.137 0.503 0.044 C13 HBT 4 HBT C12 C12 C 0 1 Y N N -15.207 -24.873 -2.315 -5.439 0.047 0.030 C12 HBT 5 HBT C11 C11 C 0 1 Y N N -16.496 -25.338 -2.346 -5.700 -1.306 -0.096 C11 HBT 6 HBT C10 C10 C 0 1 Y N N -16.792 -26.497 -3.060 -4.659 -2.211 -0.207 C10 HBT 7 HBT C9 C9 C 0 1 Y N N -15.790 -27.181 -3.754 -3.352 -1.768 -0.194 C9 HBT 8 HBT C8 C8 C 0 1 Y N N -14.469 -26.713 -3.747 -3.082 -0.404 -0.074 C8 HBT 9 HBT C7 C7 C 0 1 N N N -13.405 -27.454 -4.458 -1.685 0.078 -0.065 C7 HBT 10 HBT O1 O1 O 0 1 N N N -12.346 -27.690 -3.901 -1.453 1.271 -0.083 O1 HBT 11 HBT N1 N1 N 0 1 N N N -13.674 -27.879 -5.722 -0.667 -0.805 -0.038 N1 HBT 12 HBT C6 C6 C 0 1 Y N N -12.829 -28.654 -6.528 0.643 -0.353 -0.030 C6 HBT 13 HBT C14 C14 C 0 1 Y N N -13.027 -28.870 -7.914 1.744 -1.163 -0.002 C14 HBT 14 HBT C15 C15 C 0 1 N N N -14.097 -28.281 -8.644 1.667 -2.627 0.023 C15 HBT 15 HBT N3 N3 N 0 1 N N N -13.961 -28.021 -9.949 1.618 -3.279 1.201 N3 HBT 16 HBT O4 O4 O 0 1 N N N -15.143 -27.979 -8.101 1.647 -3.253 -1.021 O4 HBT 17 HBT S1 S1 S 0 1 Y N N -11.463 -29.454 -5.912 1.101 1.286 -0.060 S1 HBT 18 HBT C5 C5 C 0 1 Y N N -11.159 -30.125 -7.424 2.812 0.895 -0.029 C5 HBT 19 HBT C4 C4 C 0 1 N N N -9.955 -31.029 -7.587 3.936 1.914 -0.037 C4 HBT 20 HBT C3 C3 C 0 1 N N S -9.563 -31.231 -9.079 5.239 1.208 -0.421 C3 HBT 21 HBT C1 C1 C 0 1 N N N -8.683 -32.494 -9.193 6.420 2.153 -0.192 C1 HBT 22 HBT C2 C2 C 0 1 N N N -10.803 -31.336 -9.988 5.405 -0.041 0.451 C2 HBT 23 HBT C17 C17 C 0 1 N N N -11.852 -30.213 -9.836 4.368 -1.086 0.035 C17 HBT 24 HBT C16 C16 C 0 1 Y N N -12.025 -29.748 -8.396 2.997 -0.430 -0.001 C16 HBT 25 HBT H12 H12 H 0 1 N N N -14.957 -23.978 -1.765 -6.256 0.748 0.117 H12 HBT 26 HBT H11 H11 H 0 1 N N N -17.277 -24.809 -1.820 -6.721 -1.658 -0.107 H11 HBT 27 HBT H10 H10 H 0 1 N N N -17.805 -26.870 -3.077 -4.869 -3.265 -0.305 H10 HBT 28 HBT H9 H9 H 0 1 N N N -16.036 -28.079 -4.301 -2.540 -2.475 -0.280 H9 HBT 29 HBT HN1 HN1 H 0 1 N N N -14.556 -27.614 -6.112 -0.852 -1.757 -0.023 HN1 HBT 30 HBT HN3 HN3 H 0 1 N N N -14.805 -27.611 -10.295 1.634 -2.780 2.033 HN3 HBT 31 HBT HN3A HN3A H 0 0 N N N -13.143 -28.207 -10.493 1.567 -4.247 1.218 HN3A HBT 32 HBT H4 H4 H 0 1 N N N -9.103 -30.574 -7.061 3.715 2.695 -0.765 H4 HBT 33 HBT H4A H4A H 0 1 N N N -10.214 -32.014 -7.170 4.037 2.354 0.955 H4A HBT 34 HBT H3 H3 H 0 1 N N N -8.998 -30.352 -9.422 5.201 0.918 -1.471 H3 HBT 35 HBT H1 H1 H 0 1 N N N -8.474 -32.701 -10.253 6.458 2.439 0.859 H1 HBT 36 HBT H1A H1A H 0 1 N N N -7.736 -32.330 -8.658 7.347 1.648 -0.465 H1A HBT 37 HBT H1B H1B H 0 1 N N N -9.212 -33.350 -8.750 6.296 3.044 -0.807 H1B HBT 38 HBT H2 H2 H 0 1 N N N -10.449 -31.315 -11.029 6.407 -0.448 0.317 H2 HBT 39 HBT H2A H2A H 0 1 N N N -11.313 -32.265 -9.693 5.256 0.223 1.498 H2A HBT 40 HBT H17 H17 H 0 1 N N N -11.527 -29.353 -10.440 4.613 -1.470 -0.956 H17 HBT 41 HBT H17A H17A H 0 0 N N N -12.819 -30.617 -10.171 4.365 -1.905 0.755 H17A HBT 42 # 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 HBT O2 N2 DOUB N N 1 HBT N2 O3 SING N N 2 HBT N2 C13 SING N N 3 HBT C13 C12 DOUB Y N 4 HBT C13 C8 SING Y N 5 HBT C12 C11 SING Y N 6 HBT C11 C10 DOUB Y N 7 HBT C10 C9 SING Y N 8 HBT C9 C8 DOUB Y N 9 HBT C8 C7 SING N N 10 HBT C7 O1 DOUB N N 11 HBT C7 N1 SING N N 12 HBT N1 C6 SING N N 13 HBT C6 C14 DOUB Y N 14 HBT C6 S1 SING Y N 15 HBT C14 C15 SING N N 16 HBT C14 C16 SING Y N 17 HBT C15 N3 SING N N 18 HBT C15 O4 DOUB N N 19 HBT S1 C5 SING Y N 20 HBT C5 C4 SING N N 21 HBT C5 C16 DOUB Y N 22 HBT C4 C3 SING N N 23 HBT C3 C1 SING N N 24 HBT C3 C2 SING N N 25 HBT C2 C17 SING N N 26 HBT C17 C16 SING N N 27 HBT C12 H12 SING N N 28 HBT C11 H11 SING N N 29 HBT C10 H10 SING N N 30 HBT C9 H9 SING N N 31 HBT N1 HN1 SING N N 32 HBT N3 HN3 SING N N 33 HBT N3 HN3A SING N N 34 HBT C4 H4 SING N N 35 HBT C4 H4A SING N N 36 HBT C3 H3 SING N N 37 HBT C1 H1 SING N N 38 HBT C1 H1A SING N N 39 HBT C1 H1B SING N N 40 HBT C2 H2 SING N N 41 HBT C2 H2A SING N N 42 HBT C17 H17 SING N N 43 HBT C17 H17A SING N N 44 # 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 HBT SMILES ACDLabs 10.04 "[O-][N+](=O)c1ccccc1C(=O)Nc2sc3c(c2C(=O)N)CCC(C3)C" HBT SMILES_CANONICAL CACTVS 3.341 "C[C@H]1CCc2c(C1)sc(NC(=O)c3ccccc3[N+]([O-])=O)c2C(N)=O" HBT SMILES CACTVS 3.341 "C[CH]1CCc2c(C1)sc(NC(=O)c3ccccc3[N+]([O-])=O)c2C(N)=O" HBT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1CCc2c(sc(c2C(=O)N)NC(=O)c3ccccc3[N+](=O)[O-])C1" HBT SMILES "OpenEye OEToolkits" 1.5.0 "CC1CCc2c(sc(c2C(=O)N)NC(=O)c3ccccc3[N+](=O)[O-])C1" HBT InChI InChI 1.03 "InChI=1S/C17H17N3O4S/c1-9-6-7-11-13(8-9)25-17(14(11)15(18)21)19-16(22)10-4-2-3-5-12(10)20(23)24/h2-5,9H,6-8H2,1H3,(H2,18,21)(H,19,22)/t9-/m0/s1" HBT InChIKey InChI 1.03 OBHKTNMETRQPKN-VIFPVBQESA-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 HBT "SYSTEMATIC NAME" ACDLabs 10.04 "(6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide" HBT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6S)-6-methyl-2-[(2-nitrophenyl)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HBT "Create component" 2009-06-02 PDBJ HBT "Modify aromatic_flag" 2011-06-04 RCSB HBT "Modify descriptor" 2011-06-04 RCSB #