data_OD1 # _chem_comp.id OD1 _chem_comp.name "4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N3 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-20 _chem_comp.pdbx_modified_date 2019-07-19 _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 359.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OD1 _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 6PDO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 OD1 C4 C1 C 0 1 Y N N -21.690 38.274 0.572 -2.669 2.818 0.775 C4 OD1 1 OD1 C14 C2 C 0 1 N N N -21.256 37.795 -5.185 3.302 1.341 -0.695 C14 OD1 2 OD1 C5 C3 C 0 1 Y N N -20.815 37.335 0.060 -1.999 1.711 0.280 C5 OD1 3 OD1 C6 C4 C 0 1 Y N N -19.997 36.614 0.956 -2.673 0.457 0.170 C6 OD1 4 OD1 C11 C5 C 0 1 Y N N -20.612 35.898 -2.034 -0.092 2.790 -0.970 C11 OD1 5 OD1 C7 C6 C 0 1 Y N N -18.443 35.097 1.827 -3.048 -1.785 -0.285 C7 OD1 6 OD1 C8 C7 C 0 1 Y N N -19.008 35.590 0.688 -2.179 -0.766 -0.299 C8 OD1 7 OD1 C9 C8 C 0 1 N N N -17.434 34.015 1.940 -2.743 -3.151 -0.732 C9 OD1 8 OD1 C10 C9 C 0 1 Y N N -20.741 37.095 -1.389 -0.589 1.829 -0.136 C10 OD1 9 OD1 C12 C10 C 0 1 Y N N -20.507 36.035 -3.425 1.249 2.695 -1.218 C12 OD1 10 OD1 C13 C11 C 0 1 Y N N -20.859 37.283 -3.848 1.875 1.655 -0.590 C13 OD1 11 OD1 N1 N1 N 0 1 N N N -17.137 33.345 0.845 -3.693 -4.106 -0.677 N1 OD1 12 OD1 N2 N2 N 0 1 N N N -21.009 37.002 -6.230 3.811 0.285 -0.029 N2 OD1 13 OD1 C3 C12 C 0 1 Y N N -21.787 38.517 1.931 -3.994 2.717 1.167 C3 OD1 14 OD1 N3 N3 N 0 1 N N N -19.910 37.585 -10.933 7.344 -2.777 1.415 N3 OD1 15 OD1 C1 C13 C 0 1 Y N N -20.102 36.876 2.338 -4.011 0.380 0.573 C1 OD1 16 OD1 C2 C14 C 0 1 Y N N -21.000 37.831 2.828 -4.661 1.518 1.064 C2 OD1 17 OD1 S1 S1 S 0 1 Y N N -19.021 35.891 3.267 -4.602 -1.261 0.340 S1 OD1 18 OD1 O1 O1 O 0 1 N N N -16.913 33.790 3.037 -1.633 -3.420 -1.150 O1 OD1 19 OD1 S2 S2 S 0 1 Y N N -20.837 38.388 -2.526 0.707 0.753 0.368 S2 OD1 20 OD1 O2 O2 O 0 1 N N N -21.813 38.888 -5.291 4.028 2.033 -1.384 O2 OD1 21 OD1 C15 C15 C 0 1 N N N -21.625 37.212 -7.536 5.238 -0.028 -0.134 C15 OD1 22 OD1 C16 C16 C 0 1 N N N -20.663 36.935 -8.675 5.552 -1.263 0.712 C16 OD1 23 OD1 C17 C17 C 0 1 N N N -20.967 37.714 -9.924 7.043 -1.591 0.603 C17 OD1 24 OD1 H1 H1 H 0 1 N N N -22.316 38.834 -0.107 -2.154 3.764 0.860 H1 OD1 25 OD1 H2 H2 H 0 1 N N N -20.593 34.945 -1.525 -0.711 3.561 -1.404 H2 OD1 26 OD1 H4 H4 H 0 1 N N N -18.747 35.254 -0.305 -1.164 -0.881 -0.649 H4 OD1 27 OD1 H6 H6 H 0 1 N N N -20.185 35.244 -4.086 1.773 3.388 -1.859 H6 OD1 28 OD1 H9 H9 H 0 1 N N N -16.458 32.611 0.876 -4.578 -3.891 -0.343 H9 OD1 29 OD1 H10 H10 H 0 1 N N N -17.591 33.570 -0.017 -3.491 -5.008 -0.972 H10 OD1 30 OD1 H11 H11 H 0 1 N N N -20.378 36.235 -6.113 3.232 -0.266 0.520 H11 OD1 31 OD1 H12 H12 H 0 1 N N N -22.489 39.254 2.292 -4.506 3.584 1.557 H12 OD1 32 OD1 H13 H13 H 0 1 N N N -20.155 38.118 -11.743 8.323 -3.014 1.359 H13 OD1 33 OD1 H14 H14 H 0 1 N N N -19.048 37.926 -10.558 7.059 -2.641 2.374 H14 OD1 34 OD1 H16 H16 H 0 1 N N N -21.074 38.026 3.888 -5.693 1.452 1.374 H16 OD1 35 OD1 H17 H17 H 0 1 N N N -21.963 38.257 -7.604 5.490 -0.228 -1.176 H17 OD1 36 OD1 H18 H18 H 0 1 N N N -22.490 36.539 -7.632 5.823 0.817 0.226 H18 OD1 37 OD1 H19 H19 H 0 1 N N N -20.708 35.862 -8.915 5.300 -1.064 1.754 H19 OD1 38 OD1 H20 H20 H 0 1 N N N -19.647 37.194 -8.343 4.966 -2.109 0.352 H20 OD1 39 OD1 H21 H21 H 0 1 N N N -21.076 38.776 -9.660 7.628 -0.745 0.963 H21 OD1 40 OD1 H22 H22 H 0 1 N N N -21.911 37.343 -10.351 7.295 -1.791 -0.439 H22 OD1 41 # # 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 OD1 N3 C17 SING N N 1 OD1 C17 C16 SING N N 2 OD1 C16 C15 SING N N 3 OD1 C15 N2 SING N N 4 OD1 N2 C14 SING N N 5 OD1 O2 C14 DOUB N N 6 OD1 C14 C13 SING N N 7 OD1 C13 C12 DOUB Y N 8 OD1 C13 S2 SING Y N 9 OD1 C12 C11 SING Y N 10 OD1 S2 C10 SING Y N 11 OD1 C11 C10 DOUB Y N 12 OD1 C10 C5 SING N N 13 OD1 C5 C4 DOUB Y N 14 OD1 C5 C6 SING Y N 15 OD1 C4 C3 SING Y N 16 OD1 C8 C6 SING Y N 17 OD1 C8 C7 DOUB Y N 18 OD1 N1 C9 SING N N 19 OD1 C6 C1 DOUB Y N 20 OD1 C7 C9 SING N N 21 OD1 C7 S1 SING Y N 22 OD1 C3 C2 DOUB Y N 23 OD1 C9 O1 DOUB N N 24 OD1 C1 C2 SING Y N 25 OD1 C1 S1 SING Y N 26 OD1 C4 H1 SING N N 27 OD1 C11 H2 SING N N 28 OD1 C8 H4 SING N N 29 OD1 C12 H6 SING N N 30 OD1 N1 H9 SING N N 31 OD1 N1 H10 SING N N 32 OD1 N2 H11 SING N N 33 OD1 C3 H12 SING N N 34 OD1 N3 H13 SING N N 35 OD1 N3 H14 SING N N 36 OD1 C2 H16 SING N N 37 OD1 C15 H17 SING N N 38 OD1 C15 H18 SING N N 39 OD1 C16 H19 SING N N 40 OD1 C16 H20 SING N N 41 OD1 C17 H21 SING N N 42 OD1 C17 H22 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 OD1 SMILES ACDLabs 12.01 "c1ccc3c(c1c2ccc(C(NCCCN)=O)s2)cc(C(=O)N)s3" OD1 InChI InChI 1.03 "InChI=1S/C17H17N3O2S2/c18-7-2-8-20-17(22)14-6-5-13(23-14)10-3-1-4-12-11(10)9-15(24-12)16(19)21/h1,3-6,9H,2,7-8,18H2,(H2,19,21)(H,20,22)" OD1 InChIKey InChI 1.03 FMTKEOGINPLCJD-UHFFFAOYSA-N OD1 SMILES_CANONICAL CACTVS 3.385 "NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(N)=O" OD1 SMILES CACTVS 3.385 "NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(N)=O" OD1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCCCN" OD1 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCCCN" # # 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 OD1 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxamide" OD1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[5-(3-azanylpropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-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 OD1 "Create component" 2019-06-20 RCSB OD1 "Initial release" 2019-07-24 RCSB ##