data_950
# 
_chem_comp.id                                    950 
_chem_comp.name                                  2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CRA_10950 
_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                        342.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     950 
_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        1O2O 
_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 
950 C1     C1     C 0  1 Y N N 44.188 -3.102 25.585 -4.590 -0.562 0.101  C1     950 1  
950 C2     C2     C 0  1 Y N N 44.201 -1.681 25.563 -4.760 0.674  -0.539 C2     950 2  
950 F2     F2     F 0  1 N N N 44.326 -0.935 24.375 -5.992 1.064  -0.933 F2     950 3  
950 C3     C3     C 0  1 Y N N 44.059 -0.957 26.743 -3.675 1.493  -0.768 C3     950 4  
950 C4     C4     C 0  1 Y N N 43.902 -1.637 27.917 -2.407 1.096  -0.364 C4     950 5  
950 C5     C5     C 0  1 Y N N 43.881 -2.973 27.982 -2.224 -0.144 0.280  C5     950 6  
950 C6     C6     C 0  1 Y N N 44.020 -3.747 26.838 -3.324 -0.970 0.510  C6     950 7  
950 C7     C7     C 0  1 N N N 44.340 -3.852 24.387 -5.758 -1.433 0.342  C7     950 8  
950 N1     N1     N 0  1 N N N 43.951 -5.106 24.282 -6.038 -1.844 1.578  N1     950 9  
950 N2     N2     N 1  1 N N N 44.906 -3.274 23.369 -6.531 -1.808 -0.676 N2     950 10 
950 N3     N3     N 0  1 Y N N 43.759 -1.226 29.123 -1.157 1.673  -0.446 N3     950 11 
950 N4     N4     N 0  1 Y N N 43.723 -3.417 29.205 -0.900 -0.264 0.550  N4     950 12 
950 C8     C8     C 0  1 Y N N 43.654 -2.277 29.877 -0.268 0.804  0.130  C8     950 13 
950 "C1'"  "C1'"  C 0  1 Y N N 43.453 -2.195 31.269 1.187  1.035  0.253  "C1'"  950 14 
950 "C2'"  "C2'"  C 0  1 Y N N 43.280 -3.368 32.006 1.671  2.303  0.579  "C2'"  950 15 
950 "C3'"  "C3'"  C 0  1 Y N N 43.079 -3.307 33.385 3.029  2.514  0.693  "C3'"  950 16 
950 "C4'"  "C4'"  C 0  1 Y N N 43.050 -2.099 34.042 3.917  1.473  0.487  "C4'"  950 17 
950 "C5'"  "C5'"  C 0  1 Y N N 43.220 -0.915 33.343 3.451  0.209  0.164  "C5'"  950 18 
950 "C6'"  "C6'"  C 0  1 Y N N 43.418 -0.957 31.957 2.085  -0.017 0.040  "C6'"  950 19 
950 "O6'"  "O6'"  O -1 1 N N N 43.546 0.241  31.289 1.624  -1.255 -0.278 "O6'"  950 20 
950 "O5'"  "O5'"  O 0  1 N N N 43.238 0.299  34.016 4.330  -0.809 -0.038 "O5'"  950 21 
950 C10    C10    C 0  1 N N N 43.324 0.470  35.448 5.639  -0.268 0.152  C10    950 22 
950 C20    C20    C 0  1 N N N 43.753 1.959  35.895 6.681  -1.368 -0.061 C20    950 23 
950 C30    C30    C 0  1 N N N 44.792 1.884  37.050 6.642  -1.832 -1.518 C30    950 24 
950 C40    C40    C 0  1 N N N 44.399 2.744  34.773 8.073  -0.823 0.264  C40    950 25 
950 HC3    HC3    H 0  1 N N N 44.066 0.122  26.741 -3.811 2.444  -1.261 HC3    950 26 
950 HC6    HC6    H 0  1 N N N 44.000 -4.825 26.916 -3.194 -1.922 1.003  HC6    950 27 
950 HH11   HH11   H 0  0 N N N 43.587 -5.555 25.113 -5.475 -1.572 2.320  HH11   950 28 
950 HH12   HH12   H 0  0 N N N 44.019 -5.691 23.477 -6.805 -2.416 1.737  HH12   950 29 
950 HH21   HH21   H 0  0 N N N 45.290 -2.351 23.470 -7.340 -2.317 -0.509 HH21   950 30 
950 HH22   HH22   H 0  0 N N N 45.045 -3.734 22.496 -6.286 -1.571 -1.584 HH22   950 31 
950 HN3    HN3    H 0  1 N N N 43.729 -0.306 29.495 -0.946 2.535  -0.839 HN3    950 32 
950 "HC2'" "HC2'" H 0  0 N N N 43.304 -4.329 31.515 0.982  3.119  0.741  "HC2'" 950 33 
950 "HC3'" "HC3'" H 0  0 N N N 42.945 -4.216 33.950 3.400  3.496  0.945  "HC3'" 950 34 
950 "HC4'" "HC4'" H 0  0 N N N 42.890 -2.085 35.110 4.979  1.647  0.579  "HC4'" 950 35 
950 H10A   H10A   H 0  0 N N N 42.345 0.275  35.866 5.726  0.123  1.166  H10A   950 36 
950 H10B   H10B   H 0  0 N N N 44.022 -0.253 35.843 5.808  0.536  -0.564 H10B   950 37 
950 H20    H20    H 0  1 N N N 42.897 2.518  36.249 6.459  -2.211 0.594  H20    950 38 
950 H30A   H30A   H 0  0 N N N 45.007 2.871  37.438 7.384  -2.615 -1.670 H30A   950 39 
950 H30B   H30B   H 0  0 N N N 44.416 1.274  37.856 5.651  -2.221 -1.750 H30B   950 40 
950 H30C   H30C   H 0  0 N N N 45.712 1.447  36.687 6.864  -0.989 -2.173 H30C   950 41 
950 H40A   H40A   H 0  0 N N N 43.663 3.069  34.051 8.294  0.020  -0.391 H40A   950 42 
950 H40B   H40B   H 0  0 N N N 44.896 3.615  35.176 8.100  -0.492 1.303  H40B   950 43 
950 H40C   H40C   H 0  0 N N N 45.133 2.130  34.280 8.815  -1.606 0.112  H40C   950 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 
950 C1    C2     DOUB Y N 1  
950 C1    C6     SING Y N 2  
950 C1    C7     SING N N 3  
950 C2    F2     SING N N 4  
950 C2    C3     SING Y N 5  
950 C3    C4     DOUB Y N 6  
950 C3    HC3    SING N N 7  
950 C4    C5     SING Y N 8  
950 C4    N3     SING Y N 9  
950 C5    C6     DOUB Y N 10 
950 C5    N4     SING Y N 11 
950 C6    HC6    SING N N 12 
950 C7    N1     SING N N 13 
950 C7    N2     DOUB N N 14 
950 N1    HH11   SING N N 15 
950 N1    HH12   SING N N 16 
950 N2    HH21   SING N N 17 
950 N2    HH22   SING N N 18 
950 N3    C8     SING Y N 19 
950 N3    HN3    SING N N 20 
950 N4    C8     DOUB Y N 21 
950 C8    "C1'"  SING N N 22 
950 "C1'" "C2'"  DOUB Y N 23 
950 "C1'" "C6'"  SING Y N 24 
950 "C2'" "C3'"  SING Y N 25 
950 "C2'" "HC2'" SING N N 26 
950 "C3'" "C4'"  DOUB Y N 27 
950 "C3'" "HC3'" SING N N 28 
950 "C4'" "C5'"  SING Y N 29 
950 "C4'" "HC4'" SING N N 30 
950 "C5'" "C6'"  DOUB Y N 31 
950 "C5'" "O5'"  SING N N 32 
950 "C6'" "O6'"  SING N N 33 
950 "O5'" C10    SING N N 34 
950 C10   C20    SING N N 35 
950 C10   H10A   SING N N 36 
950 C10   H10B   SING N N 37 
950 C20   C30    SING N N 38 
950 C20   C40    SING N N 39 
950 C20   H20    SING N N 40 
950 C30   H30A   SING N N 41 
950 C30   H30B   SING N N 42 
950 C30   H30C   SING N N 43 
950 C40   H40A   SING N N 44 
950 C40   H40B   SING N N 45 
950 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 
950 SMILES           ACDLabs              10.04 [O-]c3c(OCC(C)C)cccc3c2nc1cc(c(F)cc1n2)\C(=[NH2+])N                                                                                                         
950 InChI            InChI                1.02b InChI=1/C18H19FN4O2/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 
950 InChIKey         InChI                1.02b NSUDDASMRZSVON-KPSXVIRMCY                                                                                                                                   
950 SMILES_CANONICAL CACTVS               3.341 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(F)c(cc3n2)C(N)=[NH2+]                                                                                                       
950 SMILES           CACTVS               3.341 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(F)c(cc3n2)C(N)=[NH2+]                                                                                                       
950 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)C(=[NH2+])N)F                                                                                                       
950 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)C(=[NH2+])N)F                                                                                                       
# 
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 
950 "SYSTEMATIC NAME" ACDLabs              10.04 2-{5-[amino(iminio)methyl]-6-fluoro-1H-benzimidazol-2-yl}-6-(2-methylpropoxy)phenolate         
950 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[5-(amino-azaniumylidene-methyl)-6-fluoro-1H-benzimidazol-2-yl]-6-(2-methylpropoxy)phenolate 
# 
