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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h17,19H 
I96 InChIKey         InChI                1.02b QMNSHLAPQLBIGP-FQFUPTBWCR                                                                                                            
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                                                                                                  
# 
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       
# 
