data_I96 # _chem_comp.id I96 _chem_comp.name "N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,2,4-TRIAZOL-5-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-12 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 330.471 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I96 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 I96 C1 C1 C 0 1 Y N N 16.668 29.944 18.368 1.800 -1.079 2.676 C1 I96 1 I96 C2 C2 C 0 1 Y N N 16.130 30.425 19.635 2.878 -1.652 2.002 C2 I96 2 I96 N3 N3 N 0 1 N N N 17.429 28.775 18.259 1.740 -1.091 4.087 N3 I96 3 I96 C4 C4 C 0 1 Y N N 16.401 30.683 17.174 0.764 -0.484 1.955 C4 I96 4 I96 C5 C5 C 0 1 Y N N 15.350 31.640 19.616 2.921 -1.631 0.608 C5 I96 5 I96 C6 C6 C 0 1 N N N 16.331 29.731 21.009 4.001 -2.296 2.749 C6 I96 6 I96 C7 C7 C 0 1 Y N N 18.661 28.592 17.774 0.665 -1.118 4.994 C7 I96 7 I96 C8 C8 C 0 1 Y N N 15.630 31.875 17.177 0.807 -0.463 0.561 C8 I96 8 I96 C9 C9 C 0 1 Y N N 15.110 32.350 18.387 1.885 -1.036 -0.112 C9 I96 9 I96 C10 C10 C 0 1 N N N 17.624 30.152 21.710 5.348 -1.591 2.505 C10 I96 10 I96 C11 C11 C 0 1 N N N 16.236 28.192 20.962 4.129 -3.797 2.434 C11 I96 11 I96 N12 N12 N 0 1 Y N N 19.558 29.426 17.265 -0.588 -1.140 4.753 N12 I96 12 I96 N13 N13 N 0 1 Y N N 19.169 27.336 17.766 0.963 -1.122 6.293 N13 I96 13 I96 C14 C14 C 0 1 Y N N 20.604 28.605 16.966 -1.084 -1.159 6.025 C14 I96 14 I96 N15 N15 N 0 1 Y N N 20.409 27.315 17.252 -0.175 -1.149 7.003 N15 I96 15 I96 S16 S16 S 0 1 N N N 22.138 29.057 16.262 -2.797 -1.194 6.365 S16 I96 16 I96 C17 C17 C 0 1 N N N 22.290 30.869 15.902 -3.474 -1.194 4.684 C17 I96 17 I96 C18 C18 C 0 1 Y N N 21.195 31.893 16.143 -4.978 -1.223 4.678 C18 I96 18 I96 C19 C19 C 0 1 Y N N 21.256 32.976 16.993 -5.830 -0.323 5.245 C19 I96 19 I96 S20 S20 S 0 1 Y N N 19.680 31.858 15.336 -5.768 -2.504 3.887 S20 I96 20 I96 C21 C21 C 0 1 Y N N 20.072 33.764 16.984 -7.189 -0.691 5.027 C21 I96 21 I96 C22 C22 C 0 1 Y N N 19.129 33.275 16.129 -7.299 -1.858 4.302 C22 I96 22 I96 HN3 HN3 H 0 1 N N N 16.981 27.947 18.597 2.653 -1.077 4.530 HN3 I96 23 I96 H4 H4 H 0 1 N N N 16.800 30.322 16.237 -0.081 -0.033 2.469 H4 I96 24 I96 H5 H5 H 0 1 N N N 14.940 32.022 20.539 3.757 -2.075 0.074 H5 I96 25 I96 H6 H6 H 0 1 N N N 15.479 30.090 21.605 3.813 -2.227 3.836 H6 I96 26 I96 H8 H8 H 0 1 N N N 15.447 32.409 16.256 0.000 0.001 0.000 H8 I96 27 I96 H9 H9 H 0 1 N N N 14.524 33.257 18.398 1.919 -1.020 -1.198 H9 I96 28 I96 H101 1H10 H 0 0 N N N 18.429 30.253 20.967 5.661 -1.670 1.458 H101 I96 29 I96 H102 2H10 H 0 0 N N N 17.469 31.116 22.216 6.142 -2.024 3.123 H102 I96 30 I96 H103 3H10 H 0 0 N N N 17.904 29.389 22.451 5.273 -0.526 2.751 H103 I96 31 I96 H111 1H11 H 0 0 N N N 16.213 27.857 19.914 3.182 -4.312 2.628 H111 I96 32 I96 H112 2H11 H 0 0 N N N 17.110 27.755 21.467 4.900 -4.270 3.053 H112 I96 33 I96 H113 3H11 H 0 0 N N N 15.317 27.866 21.471 4.395 -3.969 1.385 H113 I96 34 I96 HN13 HN13 H 0 0 N N N 18.683 26.528 18.100 1.852 -1.109 6.778 HN13 I96 35 I96 H171 1H17 H 0 0 N N N 22.489 30.923 14.821 -3.076 -2.060 4.143 H171 I96 36 I96 H172 2H17 H 0 0 N N N 23.033 31.173 16.654 -3.112 -0.304 4.159 H172 I96 37 I96 H19 H19 H 0 1 N N N 22.117 33.204 17.605 -5.515 0.557 5.791 H19 I96 38 I96 H21 H21 H 0 1 N N N 19.935 34.650 17.586 -8.041 -0.129 5.383 H21 I96 39 I96 H22 H22 H 0 1 N N N 18.159 33.723 15.971 -8.206 -2.360 3.994 H22 I96 40 # 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 I96 C1 C4 SING Y N 1 I96 C1 N3 SING N N 2 I96 C1 C2 DOUB Y N 3 I96 C2 C5 SING Y N 4 I96 C2 C6 SING N N 5 I96 N3 C7 SING N N 6 I96 N3 HN3 SING N N 7 I96 C4 C8 DOUB Y N 8 I96 C4 H4 SING N N 9 I96 C5 C9 DOUB Y N 10 I96 C5 H5 SING N N 11 I96 C6 C11 SING N N 12 I96 C6 C10 SING N N 13 I96 C6 H6 SING N N 14 I96 C7 N12 DOUB Y N 15 I96 C7 N13 SING Y N 16 I96 C8 C9 SING Y N 17 I96 C8 H8 SING N N 18 I96 C9 H9 SING N N 19 I96 C10 H101 SING N N 20 I96 C10 H102 SING N N 21 I96 C10 H103 SING N N 22 I96 C11 H111 SING N N 23 I96 C11 H112 SING N N 24 I96 C11 H113 SING N N 25 I96 N12 C14 SING Y N 26 I96 N13 N15 SING Y N 27 I96 N13 HN13 SING N N 28 I96 C14 S16 SING N N 29 I96 C14 N15 DOUB Y N 30 I96 S16 C17 SING N N 31 I96 C17 C18 SING N N 32 I96 C17 H171 SING N N 33 I96 C17 H172 SING N N 34 I96 C18 S20 SING Y N 35 I96 C18 C19 DOUB Y N 36 I96 C19 C21 SING Y N 37 I96 C19 H19 SING N N 38 I96 S20 C22 SING Y N 39 I96 C21 C22 DOUB Y N 40 I96 C21 H21 SING N N 41 I96 C22 H22 SING N N 42 # 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 I96 SMILES ACDLabs 10.04 "n3c(SCc1sccc1)nc(Nc2ccccc2C(C)C)n3" I96 SMILES_CANONICAL CACTVS 3.341 "CC(C)c1ccccc1Nc2[nH]nc(SCc3sccc3)n2" I96 SMILES CACTVS 3.341 "CC(C)c1ccccc1Nc2[nH]nc(SCc3sccc3)n2" I96 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)c1ccccc1Nc2[nH]nc(n2)SCc3cccs3" I96 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)c1ccccc1Nc2[nH]nc(n2)SCc3cccs3" I96 InChI InChI 1.03 "InChI=1S/C16H18N4S2/c1-11(2)13-7-3-4-8-14(13)17-15-18-16(20-19-15)22-10-12-6-5-9-21-12/h3-9,11H,10H2,1-2H3,(H2,17,18,19,20)" I96 InChIKey InChI 1.03 QMNSHLAPQLBIGP-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 I96 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[2-(1-methylethyl)phenyl]-3-[(thiophen-2-ylmethyl)sulfanyl]-1H-1,2,4-triazol-5-amine" I96 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(2-propan-2-ylphenyl)-5-(thiophen-2-ylmethylsulfanyl)-2H-1,2,4-triazol-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I96 "Create component" 2007-01-12 EBI I96 "Modify descriptor" 2011-06-04 RCSB #