data_136
# 
_chem_comp.id                                    136 
_chem_comp.name                                  N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 Cl I N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-05-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        429.640 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     136 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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                  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 
136 C1   C1   C  0 1 Y N N 8.424  0.477  25.438 0.238  0.218  -5.473 C1   136 1  
136 C2   C2   C  0 1 Y N N 8.675  0.788  24.077 -0.609 -0.330 -4.508 C2   136 2  
136 CL2  CL2  CL 0 0 N N N 8.271  -0.391 22.795 -2.171 -0.933 -4.965 CL2  136 3  
136 C3   C3   C  0 1 Y N N 9.210  2.025  23.696 -0.201 -0.397 -3.192 C3   136 4  
136 C4   C4   C  0 1 Y N N 9.478  2.940  24.691 1.047  0.090  -2.825 C4   136 5  
136 C5   C5   C  0 1 Y N N 9.240  2.686  26.031 1.893  0.637  -3.784 C5   136 6  
136 C6   C6   C  0 1 Y N N 8.719  1.463  26.390 1.493  0.702  -5.100 C6   136 7  
136 C7   C7   C  0 1 N N N 7.966  -0.763 25.871 -0.193 0.286  -6.885 C7   136 8  
136 N1   N1   N  0 1 N N N 7.192  -0.839 26.923 0.644  0.828  -7.836 N1   136 9  
136 N2   N2   N  0 1 N N N 8.334  -1.837 25.232 -1.365 -0.165 -7.231 N2   136 10 
136 N3   N3   N  0 1 N N N 10.021 4.099  24.414 1.455  0.026  -1.492 N3   136 11 
136 C8   C8   C  0 1 N N N 9.573  5.252  24.863 0.550  0.161  -0.503 C8   136 12 
136 O8   O8   O  0 1 N N N 8.573  5.330  25.572 -0.603 0.438  -0.768 O8   136 13 
136 C9   C9   C  0 1 Y N N 10.347 6.385  24.439 0.959  -0.027 0.901  C9   136 14 
136 C10  C10  C  0 1 Y N N 10.001 7.675  24.916 2.285  -0.341 1.211  C10  136 15 
136 C11  C11  C  0 1 Y N N 10.710 8.831  24.570 2.659  -0.521 2.524  C11  136 16 
136 C21  C21  C  0 1 N N N 10.361 10.226 25.094 4.089  -0.865 2.856  C21  136 17 
136 C12  C12  C  0 1 Y N N 11.791 8.731  23.728 1.730  -0.382 3.542  C12  136 18 
136 C13  C13  C  0 1 Y N N 12.188 7.510  23.217 0.417  -0.067 3.250  C13  136 19 
136 I13  I13  I  0 1 N N N 13.764 7.530  21.914 -0.977 0.139  4.800  I13  136 20 
136 C14  C14  C  0 1 Y N N 11.491 6.334  23.563 0.021  0.112  1.933  C14  136 21 
136 O14  O14  O  0 1 N N N 11.989 5.150  23.043 -1.267 0.421  1.645  O14  136 22 
136 H3   H3   H  0 1 N N N 9.406  2.254  22.659 -0.856 -0.821 -2.445 H3   136 23 
136 H5   H5   H  0 1 N N N 9.459  3.433  26.780 2.864  1.012  -3.496 H5   136 24 
136 H6   H6   H  0 1 N N N 8.532  1.258  27.434 2.151  1.128  -5.844 H6   136 25 
136 HH11 1HH1 H  0 0 N N N 6.886  -0.058 27.467 0.361  0.872  -8.763 HH11 136 26 
136 HH12 2HH1 H  0 0 N N N 6.951  -1.792 27.104 1.517  1.164  -7.579 HH12 136 27 
136 HH21 1HH2 H  0 0 N N N 8.927  -1.594 24.465 -1.648 -0.121 -8.158 HH21 136 28 
136 HN3  HN3  H  0 1 N N N 10.828 4.108  23.823 2.390  -0.116 -1.278 HN3  136 29 
136 H10  H10  H  0 1 N N N 9.152  7.770  25.576 3.013  -0.449 0.421  H10  136 30 
136 H211 1H21 H  0 0 N N N 9.403  10.550 24.662 4.208  -1.948 2.867  H211 136 31 
136 H212 2H21 H  0 0 N N N 11.152 10.934 24.806 4.750  -0.434 2.104  H212 136 32 
136 H213 3H21 H  0 0 N N N 10.277 10.196 26.190 4.341  -0.461 3.836  H213 136 33 
136 H12  H12  H  0 1 N N N 12.340 9.622  23.461 2.033  -0.521 4.569  H12  136 34 
136 H14  H14  H  0 1 N N N 12.103 5.239  22.104 -1.330 1.386  1.647  H14  136 35 
# 
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 
136 C1  C2   DOUB Y N 1  
136 C1  C6   SING Y N 2  
136 C1  C7   SING N N 3  
136 C2  CL2  SING N N 4  
136 C2  C3   SING Y N 5  
136 C3  C4   DOUB Y N 6  
136 C3  H3   SING N N 7  
136 C4  C5   SING Y N 8  
136 C4  N3   SING N N 9  
136 C5  C6   DOUB Y N 10 
136 C5  H5   SING N N 11 
136 C6  H6   SING N N 12 
136 C7  N1   SING N N 13 
136 C7  N2   DOUB N E 14 
136 N1  HH11 SING N N 15 
136 N1  HH12 SING N N 16 
136 N2  HH21 SING N N 17 
136 N3  C8   SING N N 18 
136 N3  HN3  SING N N 19 
136 C8  O8   DOUB N N 20 
136 C8  C9   SING N N 21 
136 C9  C10  DOUB Y N 22 
136 C9  C14  SING Y N 23 
136 C10 C11  SING Y N 24 
136 C10 H10  SING N N 25 
136 C11 C21  SING N N 26 
136 C11 C12  DOUB Y N 27 
136 C21 H211 SING N N 28 
136 C21 H212 SING N N 29 
136 C21 H213 SING N N 30 
136 C12 C13  SING Y N 31 
136 C12 H12  SING N N 32 
136 C13 I13  SING N N 33 
136 C13 C14  DOUB Y N 34 
136 C14 O14  SING N N 35 
136 O14 H14  SING N N 36 
# 
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 
136 SMILES           ACDLabs              10.04 Clc1cc(ccc1C(=[N@H])N)NC(=O)c2cc(cc(I)c2O)C                                                                                                 
136 InChI            InChI                1.02b InChI=1/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)/f/h18,20H,19H2/b18-14+ 
136 InChIKey         InChI                1.02b QKGFTDAISIBIBV-IPNWYCKMDS                                                                                                                   
136 SMILES_CANONICAL CACTVS               3.341 Cc1cc(I)c(O)c(c1)C(=O)Nc2ccc(C(N)=N)c(Cl)c2                                                                                                 
136 SMILES           CACTVS               3.341 Cc1cc(I)c(O)c(c1)C(=O)Nc2ccc(C(N)=N)c(Cl)c2                                                                                                 
136 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\c1ccc(cc1Cl)NC(=O)c2cc(cc(c2O)I)C)/N                                                                                               
136 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc(cc1Cl)NC(=O)c2cc(cc(c2O)I)C)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 
136 "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide   
136 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(4-carbamimidoyl-3-chloro-phenyl)-2-hydroxy-3-iodo-5-methyl-benzamide 
# 
