data_972
# 
_chem_comp.id                                    972 
_chem_comp.name                                  2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CRA_10972 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-14 
_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                        358.822 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     972 
_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        1O2P 
_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 
972 C1     C1     C  0  1 Y N N 43.972 -2.983 25.779 -4.263 -0.715 0.209  C1     972 1  
972 C2     C2     C  0  1 Y N N 43.809 -1.564 25.674 -4.468 0.520  -0.421 C2     972 2  
972 CL2    CL2    CL 0  0 N N N 43.788 -0.699 24.103 -6.068 0.989  -0.905 CL2    972 3  
972 C3     C3     C  0  1 Y N N 43.609 -0.818 26.851 -3.405 1.363  -0.660 C3     972 4  
972 C4     C4     C  0  1 Y N N 43.570 -1.480 28.067 -2.123 0.991  -0.275 C4     972 5  
972 C5     C5     C  0  1 Y N N 43.716 -2.809 28.177 -1.905 -0.247 0.359  C5     972 6  
972 C6     C6     C  0  1 Y N N 43.921 -3.597 27.046 -2.984 -1.098 0.599  C6     972 7  
972 C7     C7     C  0  1 N N N 44.194 -3.791 24.649 -5.410 -1.612 0.461  C7     972 8  
972 N1     N1     N  0  1 N N N 43.787 -5.046 24.636 -6.456 -1.176 1.161  N1     972 9  
972 N2     N2     N  1  1 N N N 44.835 -3.267 23.625 -5.397 -2.858 -0.013 N2     972 10 
972 N3     N3     N  0  1 Y N N 43.409 -1.061 29.276 -0.888 1.597  -0.371 N3     972 11 
972 N4     N4     N  0  1 Y N N 43.648 -3.233 29.421 -0.575 -0.339 0.611  N4     972 12 
972 C8     C8     C  0  1 Y N N 43.456 -2.095 30.068 0.028  0.745  0.188  C8     972 13 
972 "C1'"  "C1'"  C  0  1 Y N N 43.259 -1.981 31.460 1.478  1.005  0.293  "C1'"  972 14 
972 "C2'"  "C2'"  C  0  1 Y N N 43.147 -3.127 32.260 1.940  2.283  0.619  "C2'"  972 15 
972 "C3'"  "C3'"  C  0  1 Y N N 42.948 -3.023 33.636 3.294  2.523  0.715  "C3'"  972 16 
972 "C4'"  "C4'"  C  0  1 Y N N 42.857 -1.786 34.228 4.202  1.502  0.491  "C4'"  972 17 
972 "C5'"  "C5'"  C  0  1 Y N N 42.962 -0.611 33.459 3.759  0.230  0.167  "C5'"  972 18 
972 "C6'"  "C6'"  C  0  1 Y N N 43.161 -0.702 32.071 2.396  -0.024 0.060  "C6'"  972 19 
972 "O6'"  "O6'"  O  -1 1 N N N 43.261 0.463  31.307 1.958  -1.270 -0.258 "O6'"  972 20 
972 "O5'"  "O5'"  O  0  1 N N N 42.872 0.649  34.047 4.656  -0.768 -0.052 "O5'"  972 21 
972 C10    C10    C  0  1 N N N 42.882 0.841  35.474 5.956  -0.200 0.124  C10    972 22 
972 C20    C20    C  0  1 N N N 43.196 2.333  35.890 7.018  -1.276 -0.109 C20    972 23 
972 C30    C30    C  0  1 N N N 44.242 2.367  37.043 6.970  -1.732 -1.569 C30    972 24 
972 C40    C40    C  0  1 N N N 43.783 3.128  34.750 8.402  -0.702 0.200  C40    972 25 
972 HC3    HC3    H  0  1 N N N 43.490 0.255  26.827 -3.569 2.313  -1.146 HC3    972 26 
972 HC6    HC6    H  0  1 N N N 44.042 -4.664 27.148 -2.827 -2.050 1.085  HC6    972 27 
972 HH11   HH11   H  0  0 N N N 43.359 -5.419 25.477 -6.465 -0.270 1.506  HH11   972 28 
972 HH12   HH12   H  0  0 N N N 43.898 -5.695 23.888 -7.208 -1.765 1.326  HH12   972 29 
972 HH21   HH21   H  0  0 N N N 45.193 -2.329 23.683 -6.114 -3.470 0.215  HH21   972 30 
972 HH22   HH22   H  0  0 N N N 45.045 -3.771 22.794 -4.671 -3.152 -0.585 HH22   972 31 
972 HN3    HN3    H  0  1 N N N 43.276 -0.141 29.619 -0.701 2.465  -0.762 HN3    972 32 
972 "HC2'" "HC2'" H  0  0 N N N 43.219 -4.109 31.815 1.235  3.082  0.795  "HC2'" 972 33 
972 "HC3'" "HC3'" H  0  0 N N N 42.865 -3.914 34.245 3.648  3.511  0.968  "HC3'" 972 34 
972 "HC4'" "HC4'" H  0  0 N N N 42.701 -1.743 35.297 5.261  1.699  0.570  "HC4'" 972 35 
972 H10A   H10A   H  0  0 N N N 41.905 0.586  35.865 6.049  0.188  1.139  H10A   972 36 
972 H10B   H10B   H  0  0 N N N 43.609 0.175  35.921 6.098  0.611  -0.590 H10B   972 37 
972 H20    H20    H  0  1 N N N 42.292 2.808  36.243 6.824  -2.127 0.544  H20    972 38 
972 H30A   H30A   H  0  0 N N N 44.307 3.361  37.468 7.727  -2.499 -1.735 H30A   972 39 
972 H30B   H30B   H  0  0 N N N 43.968 1.679  37.831 5.984  -2.141 -1.789 H30B   972 40 
972 H30C   H30C   H  0  0 N N N 45.219 2.089  36.672 7.165  -0.882 -2.222 H30C   972 41 
972 H40A   H40A   H  0  0 N N N 43.042 3.263  33.977 8.597  0.149  -0.453 H40A   972 42 
972 H40B   H40B   H  0  0 N N N 44.101 4.095  35.109 8.437  -0.377 1.240  H40B   972 43 
972 H40C   H40C   H  0  0 N N N 44.638 2.617  34.341 9.159  -1.469 0.034  H40C   972 44 
# 
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 
972 C1    C2     DOUB Y N 1  
972 C1    C6     SING Y N 2  
972 C1    C7     SING N N 3  
972 C2    CL2    SING N N 4  
972 C2    C3     SING Y N 5  
972 C3    C4     DOUB Y N 6  
972 C3    HC3    SING N N 7  
972 C4    C5     SING Y N 8  
972 C4    N3     SING Y N 9  
972 C5    C6     DOUB Y N 10 
972 C5    N4     SING Y N 11 
972 C6    HC6    SING N N 12 
972 C7    N1     SING N N 13 
972 C7    N2     DOUB N N 14 
972 N1    HH11   SING N N 15 
972 N1    HH12   SING N N 16 
972 N2    HH21   SING N N 17 
972 N2    HH22   SING N N 18 
972 N3    C8     SING Y N 19 
972 N3    HN3    SING N N 20 
972 N4    C8     DOUB Y N 21 
972 C8    "C1'"  SING N N 22 
972 "C1'" "C2'"  DOUB Y N 23 
972 "C1'" "C6'"  SING Y N 24 
972 "C2'" "C3'"  SING Y N 25 
972 "C2'" "HC2'" SING N N 26 
972 "C3'" "C4'"  DOUB Y N 27 
972 "C3'" "HC3'" SING N N 28 
972 "C4'" "C5'"  SING Y N 29 
972 "C4'" "HC4'" SING N N 30 
972 "C5'" "C6'"  DOUB Y N 31 
972 "C5'" "O5'"  SING N N 32 
972 "C6'" "O6'"  SING N N 33 
972 "O5'" C10    SING N N 34 
972 C10   C20    SING N N 35 
972 C10   H10A   SING N N 36 
972 C10   H10B   SING N N 37 
972 C20   C30    SING N N 38 
972 C20   C40    SING N N 39 
972 C20   H20    SING N N 40 
972 C30   H30A   SING N N 41 
972 C30   H30B   SING N N 42 
972 C30   H30C   SING N N 43 
972 C40   H40A   SING N N 44 
972 C40   H40B   SING N N 45 
972 C40   H40C   SING N N 46 
# 
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 
972 SMILES           ACDLabs              10.04 [O-]c3c(OCC(C)C)cccc3c2nc1cc(c(Cl)cc1n2)\C(=[NH2+])N                                                                                                         
972 InChI            InChI                1.02b InChI=1/C18H19ClN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)/f/h24h,23H,20-21H2 
972 InChIKey         InChI                1.02b RTSLVPMQUZXPBZ-KPSXVIRMCL                                                                                                                                    
972 SMILES_CANONICAL CACTVS               3.341 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(Cl)c(cc3n2)C(N)=[NH2+]                                                                                                       
972 SMILES           CACTVS               3.341 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(Cl)c(cc3n2)C(N)=[NH2+]                                                                                                       
972 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)C(=[NH2+])N)Cl                                                                                                       
972 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)C(=[NH2+])N)Cl                                                                                                       
# 
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 
972 "SYSTEMATIC NAME" ACDLabs              10.04 2-{5-[amino(iminio)methyl]-6-chloro-1H-benzimidazol-2-yl}-6-(2-methylpropoxy)phenolate         
972 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[5-(amino-azaniumylidene-methyl)-6-chloro-1H-benzimidazol-2-yl]-6-(2-methylpropoxy)phenolate 
# 
