data_607
# 
_chem_comp.id                                    607 
_chem_comp.name                                  "2-(2'-AMINO-5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H19 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CRA_18607 
_chem_comp.pdbx_formal_charge                    -2 
_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                        457.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     607 
_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        1O36 
_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 
607 C1     C1     C 0  1 Y N N 44.304 -3.064 26.271 5.884  0.106  0.018  C1     607 1  
607 C2     C2     C 0  1 Y N N 44.684 -1.696 26.261 5.770  1.215  -0.828 C2     607 2  
607 C3     C3     C 0  1 Y N N 44.652 -0.896 27.416 4.541  1.702  -1.171 C3     607 3  
607 C4     C4     C 0  1 Y N N 44.235 -1.502 28.566 3.389  1.097  -0.681 C4     607 4  
607 C5     C5     C 0  1 Y N N 43.874 -2.776 28.626 3.485  -0.020 0.171  C5     607 5  
607 C6     C6     C 0  1 Y N N 43.885 -3.605 27.514 4.742  -0.516 0.514  C6     607 6  
607 C7     C7     C 0  1 N N N 44.350 -3.836 25.079 7.220  -0.410 0.381  C7     607 7  
607 N1     N1     N 0  1 N N N 44.178 -5.140 25.096 7.331  -1.466 1.186  N1     607 8  
607 N2     N2     N 1  1 N N N 44.568 -3.223 23.940 8.315  0.180  -0.097 N2     607 9  
607 N3     N3     N 0  1 Y N N 44.109 -1.035 29.759 2.042  1.346  -0.840 N3     607 10 
607 N4     N4     N 0  1 Y N N 43.512 -3.148 29.846 2.219  -0.392 0.486  N4     607 11 
607 C8     C8     C 0  1 Y N N 43.684 -2.019 30.488 1.366  0.407  -0.106 C8     607 12 
607 "C1'"  "C1'"  C 0  1 Y N N 43.422 -1.902 31.869 -0.104 0.312  0.003  "C1'"  607 13 
607 "C2'"  "C2'"  C 0  1 Y N N 43.104 -3.006 32.671 -0.727 -0.938 0.002  "C2'"  607 14 
607 "C3'"  "C3'"  C 0  1 Y N N 42.843 -2.880 34.028 -2.100 -1.029 0.103  "C3'"  607 15 
607 CVX    "C31'" C 0  1 N N R 42.467 -4.125 34.870 -2.763 -2.382 0.101  CVX    607 16 
607 CWX    "C32'" C 0  1 N N N 40.958 -4.298 34.642 -2.255 -3.193 1.266  CWX    607 17 
607 OXX    "O33'" O 0  1 N N N 40.599 -5.104 33.806 -1.430 -2.715 2.027  OXX    607 18 
607 OYX    "O34'" O -1 1 N N N 40.203 -3.612 35.300 -2.668 -4.326 1.447  OYX    607 19 
607 C6X    "C42'" C 0  1 N N N 42.783 -3.981 36.433 -2.438 -3.108 -1.206 C6X    607 20 
607 C7X    "C43'" C 0  1 N N N 43.421 -5.251 37.109 -3.199 -4.407 -1.262 C7X    607 21 
607 O8X    "O44'" O 0  1 N N N 43.200 -6.353 36.628 -3.967 -4.738 -0.300 O8X    607 22 
607 O9X    "O45'" O -1 1 N N N 44.120 -5.080 38.109 -3.075 -5.176 -2.272 O9X    607 23 
607 "C4'"  "C4'"  C 0  1 Y N N 42.911 -1.636 34.589 -2.871 0.114  0.207  "C4'"  607 24 
607 "C5'"  "C5'"  C 0  1 Y N N 43.222 -0.496 33.867 -2.267 1.369  0.210  "C5'"  607 25 
607 "C6'"  "C6'"  C 0  1 Y N N 43.475 -0.655 32.508 -0.877 1.472  0.113  "C6'"  607 26 
607 "O6'"  "O6'"  O -1 1 N N N 43.780 0.447  31.746 -0.281 2.691  0.116  "O6'"  607 27 
607 C1B    "C1''" C 0  1 Y N N 43.279 0.733  34.544 -3.098 2.593  0.320  C1B    607 28 
607 C2B    "C2''" C 0  1 Y N N 44.474 1.440  34.703 -3.148 3.507  -0.739 C2B    607 29 
607 C3B    "C3''" C 0  1 Y N N 44.557 2.635  35.404 -3.933 4.646  -0.627 C3B    607 30 
607 C4B    "C4''" C 0  1 Y N N 43.429 3.178  35.974 -4.651 4.881  0.529  C4B    607 31 
607 C5B    "C5''" C 0  1 Y N N 42.216 2.523  35.841 -4.598 3.981  1.580  C5B    607 32 
607 C6B    "C6''" C 0  1 Y N N 42.143 1.317  35.135 -3.826 2.841  1.481  C6B    607 33 
607 N2B    "N2''" N 0  1 N N N 45.628 1.083  34.203 -2.422 3.267  -1.906 N2B    607 34 
607 HC2    HC2    H 0  1 N N N 45.008 -1.237 25.341 6.660  1.690  -1.213 HC2    607 35 
607 HC3    HC3    H 0  1 N N N 44.939 0.142  27.403 4.464  2.558  -1.824 HC3    607 36 
607 HC6    HC6    H 0  1 N N N 43.580 -4.638 27.600 4.829  -1.375 1.163  HC6    607 37 
607 HH11   HH11   H 0  0 N N N 44.011 -5.584 25.991 8.208  -1.804 1.425  HH11   607 38 
607 HH12   HH12   H 0  0 N N N 44.162 -5.764 24.319 6.534  -1.896 1.535  HH12   607 39 
607 HH21   HH21   H 0  0 N N N 44.691 -2.229 23.923 8.234  0.949  -0.683 HH21   607 40 
607 HH22   HH22   H 0  0 N N N 44.663 -3.725 23.082 9.192  -0.156 0.144  HH22   607 41 
607 HN3    HN3    H 0  1 N N N 44.276 -0.118 30.071 1.646  2.054  -1.372 HN3    607 42 
607 "HC2'" "HC2'" H 0  0 N N N 43.052 -3.985 32.220 -0.132 -1.836 -0.079 "HC2'" 607 43 
607 H31B   H31B   H 0  0 N N N 42.986 -4.981 34.466 -3.843 -2.258 0.189  H31B   607 44 
607 H42A   H42A   H 0  0 N N N 43.451 -3.151 36.601 -2.725 -2.481 -2.050 H42A   607 45 
607 H42B   H42B   H 0  0 N N N 41.879 -3.759 36.982 -1.368 -3.311 -1.252 H42B   607 46 
607 "HC4'" "HC4'" H 0  0 N N N 42.707 -1.525 35.642 -3.945 0.033  0.285  "HC4'" 607 47 
607 H3B    "H3''" H 0  1 N N N 45.502 3.146  35.508 -3.978 5.351  -1.444 H3B    607 48 
607 H4B    "H4''" H 0  1 N N N 43.494 4.110  36.519 -5.256 5.771  0.614  H4B    607 49 
607 H5B    "H5''" H 0  1 N N N 41.321 2.967  36.253 -5.162 4.172  2.480  H5B    607 50 
607 H6B    "H6''" H 0  1 N N N 41.183 0.825  35.046 -3.788 2.142  2.303  H6B    607 51 
607 HN2A   HN2A   H 0  0 N N N 46.325 1.783  34.215 -2.465 3.898  -2.642 HN2A   607 52 
607 HN2B   HN2B   H 0  0 N N N 45.562 0.561  33.377 -1.874 2.470  -1.981 HN2B   607 53 
# 
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 
607 C1    C2     DOUB Y N 1  
607 C1    C6     SING Y N 2  
607 C1    C7     SING N N 3  
607 C2    C3     SING Y N 4  
607 C2    HC2    SING N N 5  
607 C3    C4     DOUB Y N 6  
607 C3    HC3    SING N N 7  
607 C4    C5     SING Y N 8  
607 C4    N3     SING Y N 9  
607 C5    C6     DOUB Y N 10 
607 C5    N4     SING Y N 11 
607 C6    HC6    SING N N 12 
607 C7    N1     SING N N 13 
607 C7    N2     DOUB N N 14 
607 N1    HH11   SING N N 15 
607 N1    HH12   SING N N 16 
607 N2    HH21   SING N N 17 
607 N2    HH22   SING N N 18 
607 N3    C8     SING Y N 19 
607 N3    HN3    SING N N 20 
607 N4    C8     DOUB Y N 21 
607 C8    "C1'"  SING N N 22 
607 "C1'" "C2'"  DOUB Y N 23 
607 "C1'" "C6'"  SING Y N 24 
607 "C2'" "C3'"  SING Y N 25 
607 "C2'" "HC2'" SING N N 26 
607 "C3'" CVX    SING N N 27 
607 "C3'" "C4'"  DOUB Y N 28 
607 CVX   CWX    SING N N 29 
607 CVX   C6X    SING N N 30 
607 CVX   H31B   SING N N 31 
607 CWX   OXX    DOUB N N 32 
607 CWX   OYX    SING N N 33 
607 C6X   C7X    SING N N 34 
607 C6X   H42A   SING N N 35 
607 C6X   H42B   SING N N 36 
607 C7X   O8X    DOUB N N 37 
607 C7X   O9X    SING N N 38 
607 "C4'" "C5'"  SING Y N 39 
607 "C4'" "HC4'" SING N N 40 
607 "C5'" "C6'"  DOUB Y N 41 
607 "C5'" C1B    SING N N 42 
607 "C6'" "O6'"  SING N N 43 
607 C1B   C2B    DOUB Y N 44 
607 C1B   C6B    SING Y N 45 
607 C2B   C3B    SING Y N 46 
607 C2B   N2B    SING N N 47 
607 C3B   C4B    DOUB Y N 48 
607 C3B   H3B    SING N N 49 
607 C4B   C5B    SING Y N 50 
607 C4B   H4B    SING N N 51 
607 C5B   C6B    DOUB Y N 52 
607 C5B   H5B    SING N N 53 
607 C6B   H6B    SING N N 54 
607 N2B   HN2A   SING N N 55 
607 N2B   HN2B   SING N N 56 
# 
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 
607 SMILES           ACDLabs              10.04 [O-]C(=O)CC(C([O-])=O)c4cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(c3ccccc3N)c4 
607 InChI            InChI                1.02b 
InChI=1/C24H21N5O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10,25H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1/fC24H19N5O5/h32h,28H,26-27H2/q-2 
607 InChIKey         InChI                1.02b KLIWSPNZLMZLEF-QKVQSDNNDA 
607 SMILES_CANONICAL CACTVS               3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(c3[O-])c4ccccc4N)[C@@H](CC([O-])=O)C([O-])=O 
607 SMILES           CACTVS               3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(c3[O-])c4ccccc4N)[CH](CC([O-])=O)C([O-])=O 
607 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=O)[O-])N 
607 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)C(CC(=O)[O-])C(=O)[O-])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 
607 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-(2'-amino-5-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-oxidobiphenyl-3-yl)butanedioate"          
607 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2-[3-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-5-(2-aminophenyl)-4-oxido-phenyl]butanedioate 
# 
