data_1RV # _chem_comp.id 1RV _chem_comp.name "2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N5 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-10 _chem_comp.pdbx_modified_date 2013-09-13 _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 283.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1RV _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 4KLB _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 1RV N01 N01 N 0 1 N N N 30.475 -2.092 20.951 4.807 -2.504 -0.000 N01 1RV 1 1RV C01 C01 C 0 1 N N N 30.977 -1.006 20.180 3.601 -1.902 -0.000 C01 1RV 2 1RV O01 O01 O 0 1 N N N 32.130 -0.650 20.334 2.586 -2.572 0.000 O01 1RV 3 1RV C02 C02 C 0 1 Y N N 30.088 -0.305 19.161 3.513 -0.438 -0.001 C02 1RV 4 1RV C05 C05 C 0 1 Y N N 29.889 1.101 19.095 2.328 0.250 -0.001 C05 1RV 5 1RV N02 N02 N 0 1 N N N 30.453 2.136 19.910 1.073 -0.340 -0.000 N02 1RV 6 1RV C06 C06 C 0 1 N N N 31.794 2.572 19.679 -0.033 0.430 -0.000 C06 1RV 7 1RV O02 O02 O 0 1 N N N 32.474 2.070 18.808 0.068 1.638 -0.001 O02 1RV 8 1RV C07 C07 C 0 1 N N N 32.430 3.680 20.478 -1.397 -0.212 0.000 C07 1RV 9 1RV S01 S01 S 0 1 N N N 33.288 4.684 19.290 -2.669 1.076 0.000 S01 1RV 10 1RV C08 C08 C 0 1 Y N N 32.113 5.422 18.166 -4.119 0.074 0.001 C08 1RV 11 1RV N03 N03 N 0 1 Y N N 30.782 5.250 18.166 -5.394 0.519 0.001 N03 1RV 12 1RV N04 N04 N 0 1 Y N N 30.242 5.964 17.176 -6.211 -0.623 0.002 N04 1RV 13 1RV C09 C09 C 0 1 Y N N 31.219 6.603 16.528 -5.418 -1.660 0.002 C09 1RV 14 1RV N05 N05 N 0 1 Y N N 32.386 6.270 17.140 -4.151 -1.242 -0.004 N05 1RV 15 1RV S02 S02 S 0 1 Y N N 28.840 1.370 17.804 2.608 1.932 -0.001 S02 1RV 16 1RV C04 C04 C 0 1 Y N N 28.585 -0.199 17.282 4.350 1.720 -0.001 C04 1RV 17 1RV C03 C03 C 0 1 Y N N 29.348 -1.018 18.136 4.668 0.433 0.005 C03 1RV 18 1RV H1 H1 H 0 1 N N N 31.068 -2.553 21.611 4.865 -3.473 0.000 H1 1RV 19 1RV H2 H2 H 0 1 N N N 29.529 -2.394 20.833 5.616 -1.970 -0.005 H2 1RV 20 1RV H3 H3 H 0 1 N N N 29.909 2.552 20.639 0.992 -1.306 0.000 H3 1RV 21 1RV H4 H4 H 0 1 N N N 33.135 3.268 21.215 -1.507 -0.831 -0.890 H4 1RV 22 1RV H5 H5 H 0 1 N N N 31.661 4.271 20.997 -1.507 -0.831 0.891 H5 1RV 23 1RV H6 H6 H 0 1 N N N 30.274 4.676 18.808 -5.687 1.444 0.001 H6 1RV 24 1RV H7 H7 H 0 1 N N N 31.104 7.260 15.679 -5.736 -2.692 -0.001 H7 1RV 25 1RV H8 H8 H 0 1 N N N 27.963 -0.518 16.459 5.066 2.528 -0.001 H8 1RV 26 1RV H9 H9 H 0 1 N N N 29.380 -2.093 18.036 5.686 0.072 0.006 H9 1RV 27 # 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 1RV C09 N05 SING Y N 1 1RV C09 N04 DOUB Y N 2 1RV N05 C08 DOUB Y N 3 1RV N04 N03 SING Y N 4 1RV C04 S02 SING Y N 5 1RV C04 C03 DOUB Y N 6 1RV S02 C05 SING Y N 7 1RV C03 C02 SING Y N 8 1RV N03 C08 SING Y N 9 1RV C08 S01 SING N N 10 1RV O02 C06 DOUB N N 11 1RV C05 C02 DOUB Y N 12 1RV C05 N02 SING N N 13 1RV C02 C01 SING N N 14 1RV S01 C07 SING N N 15 1RV C06 N02 SING N N 16 1RV C06 C07 SING N N 17 1RV C01 O01 DOUB N N 18 1RV C01 N01 SING N N 19 1RV N01 H1 SING N N 20 1RV N01 H2 SING N N 21 1RV N02 H3 SING N N 22 1RV C07 H4 SING N N 23 1RV C07 H5 SING N N 24 1RV N03 H6 SING N N 25 1RV C09 H7 SING N N 26 1RV C04 H8 SING N N 27 1RV C03 H9 SING N N 28 # 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 1RV SMILES ACDLabs 12.01 "O=C(c1c(scc1)NC(=O)CSc2ncnn2)N" 1RV InChI InChI 1.03 "InChI=1S/C9H9N5O2S2/c10-7(16)5-1-2-17-8(5)13-6(15)3-18-9-11-4-12-14-9/h1-2,4H,3H2,(H2,10,16)(H,13,15)(H,11,12,14)" 1RV InChIKey InChI 1.03 JVENGIHWHCEXOC-UHFFFAOYSA-N 1RV SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1ccsc1NC(=O)CSc2[nH]ncn2" 1RV SMILES CACTVS 3.370 "NC(=O)c1ccsc1NC(=O)CSc2[nH]ncn2" 1RV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1csc(c1C(=O)N)NC(=O)CSc2[nH]ncn2" 1RV SMILES "OpenEye OEToolkits" 1.7.6 "c1csc(c1C(=O)N)NC(=O)CSc2[nH]ncn2" # 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 1RV "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide" 1RV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanoylamino]thiophene-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 1RV "Create component" 2013-05-10 RCSB 1RV "Initial release" 2013-09-18 RCSB #