data_AIZ
# 
_chem_comp.id                                    AIZ 
_chem_comp.name                                  "3-{6-[(2-CHLOROPHENYL)AMINO]-1H-INDAZOL-3-YL}-5-{[4-(DIMETHYLAMINO)BUTANOYL]AMINO}BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 Cl N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-26 
_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                        491.969 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AIZ 
_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        2B1P 
_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 
AIZ C1   C1   C  0 1 Y N N 45.722 6.484  32.066 0.008  0.420  -0.964 C1   AIZ 1  
AIZ C2   C2   C  0 1 Y N N 45.646 7.932  32.273 -1.280 0.311  -0.272 C2   AIZ 2  
AIZ C3   C3   C  0 1 Y N N 46.830 5.689  31.486 1.110  1.351  -0.622 C3   AIZ 3  
AIZ N4   N4   N  0 1 Y N N 44.628 5.948  32.560 0.011  -0.458 -1.936 N4   AIZ 4  
AIZ C5   C5   C  0 1 Y N N 44.393 8.145  32.887 -2.003 -0.695 -0.941 C5   AIZ 5  
AIZ C6   C6   C  0 1 Y N N 46.462 9.051  31.989 -1.855 0.978  0.814  C6   AIZ 6  
AIZ C7   C7   C  0 1 Y N N 46.966 4.385  31.929 2.434  0.919  -0.686 C7   AIZ 7  
AIZ C8   C8   C  0 1 Y N N 47.721 6.226  30.569 0.824  2.659  -0.241 C8   AIZ 8  
AIZ N9   N9   N  0 1 Y N N 43.789 6.933  33.053 -1.200 -1.157 -1.953 N9   AIZ 9  
AIZ C10  C10  C  0 1 Y N N 44.000 9.439  33.204 -3.283 -1.023 -0.505 C10  AIZ 10 
AIZ C11  C11  C  0 1 Y N N 46.047 10.324 32.321 -3.110 0.645  1.229  C11  AIZ 11 
AIZ C12  C12  C  0 1 Y N N 47.979 3.570  31.459 3.466  1.787  -0.360 C12  AIZ 12 
AIZ C13  C13  C  0 1 Y N N 48.757 5.423  30.086 1.863  3.532  0.080  C13  AIZ 13 
AIZ C14  C14  C  0 1 Y N N 44.799 10.527 32.930 -3.832 -0.355 0.575  C14  AIZ 14 
AIZ C15  C15  C  0 1 Y N N 48.874 4.093  30.523 3.186  3.091  0.019  C15  AIZ 15 
AIZ N16  N16  N  0 1 N N N 47.996 2.247  31.970 4.794  1.347  -0.421 N16  AIZ 16 
AIZ C17  C17  C  0 1 N N N 49.697 6.020  29.112 1.564  4.921  0.485  C17  AIZ 17 
AIZ N18  N18  N  0 1 N N N 44.398 11.810 33.299 -5.116 -0.684 1.014  N18  AIZ 18 
AIZ C19  C19  C  0 1 N N N 49.082 1.440  32.131 5.095  0.069  -0.114 C19  AIZ 19 
AIZ O20  O20  O  0 1 N N N 49.494 7.148  28.707 2.569  5.763  0.795  O20  AIZ 20 
AIZ C21  C21  C  0 1 Y N N 43.626 12.037 34.441 -6.137 -0.908 0.085  C21  AIZ 21 
AIZ C22  C22  C  0 1 N N N 48.888 0.044  32.707 6.501  -0.439 -0.303 C22  AIZ 22 
AIZ O23  O23  O  0 1 N N N 50.189 1.847  31.812 4.235  -0.671 0.314  O23  AIZ 23 
AIZ C24  C24  C  0 1 Y N N 42.714 13.076 34.397 -7.369 -1.393 0.507  C24  AIZ 24 
AIZ C25  C25  C  0 1 Y N N 43.728 11.229 35.592 -5.919 -0.652 -1.263 C25  AIZ 25 
AIZ C26  C26  C  0 1 N N N 49.938 -0.974 32.221 6.572  -1.909 0.117  C26  AIZ 26 
AIZ C27  C27  C  0 1 Y N N 41.894 13.342 35.487 -8.377 -1.609 -0.414 C27  AIZ 27 
AIZ CL28 8CL2 CL 0 0 N N N 42.615 14.058 32.977 -7.646 -1.716 2.190  CL28 AIZ 28 
AIZ C29  C29  C  0 1 Y N N 42.907 11.494 36.673 -6.929 -0.874 -2.178 C29  AIZ 29 
AIZ C30  C30  C  0 1 N N N 50.029 -2.198 33.169 8.000  -2.426 -0.075 C30  AIZ 30 
AIZ C31  C31  C  0 1 Y N N 41.976 12.538 36.621 -8.156 -1.352 -1.755 C31  AIZ 31 
AIZ N32  N32  N  0 1 N N N 51.286 -2.983 33.008 8.068  -3.837 0.328  N32  AIZ 32 
AIZ C33  C33  C  0 1 N N N 51.712 -3.441 34.345 9.381  -4.335 -0.103 C33  AIZ 33 
AIZ C34  C34  C  0 1 N N N 50.981 -4.209 32.237 8.070  -3.857 1.797  C34  AIZ 34 
AIZ O35  O35  O  0 1 N N N 50.779 5.330  28.663 0.412  5.304  0.537  O35  AIZ 35 
AIZ H6   H6   H  0 1 N N N 47.418 8.908  31.508 -1.303 1.752  1.326  H6   AIZ 36 
AIZ H7   H7   H  0 1 N N N 46.268 3.997  32.656 2.656  -0.096 -0.981 H7   AIZ 37 
AIZ H8   H8   H  0 1 N N N 47.616 7.247  30.234 -0.201 2.997  -0.195 H8   AIZ 38 
AIZ HN9  HN9  H  0 1 N N N 42.890 6.781  33.463 -1.436 -1.858 -2.580 HN9  AIZ 39 
AIZ H10  H10  H  0 1 N N N 43.042 9.596  33.678 -3.846 -1.796 -1.008 H10  AIZ 40 
AIZ H11  H11  H  0 1 N N N 46.686 11.169 32.111 -3.550 1.159  2.071  H11  AIZ 41 
AIZ H15  H15  H  0 1 N N N 49.664 3.469  30.131 3.992  3.766  0.268  H15  AIZ 42 
AIZ H16  H16  H  0 1 N N N 47.113 1.864  32.242 5.497  1.961  -0.683 H16  AIZ 43 
AIZ H18  H18  H  0 1 N N N 44.670 12.588 32.732 -5.301 -0.756 1.963  H18  AIZ 44 
AIZ H20  H20  H  0 1 N N N 50.176 7.392  28.092 2.373  6.672  1.060  H20  AIZ 45 
AIZ H221 1H22 H  0 0 N N N 47.905 -0.315 32.367 7.185  0.147  0.311  H221 AIZ 46 
AIZ H222 2H22 H  0 0 N N N 48.959 0.113  33.803 6.783  -0.347 -1.352 H222 AIZ 47 
AIZ H25  H25  H  0 1 N N N 44.437 10.415 35.629 -4.962 -0.278 -1.595 H25  AIZ 48 
AIZ H261 1H26 H  0 0 N N N 50.919 -0.477 32.205 5.888  -2.495 -0.497 H261 AIZ 49 
AIZ H262 2H26 H  0 0 N N N 49.654 -1.324 31.218 6.290  -2.002 1.165  H262 AIZ 50 
AIZ H27  H27  H  0 1 N N N 41.198 14.167 35.455 -9.336 -1.981 -0.087 H27  AIZ 51 
AIZ H29  H29  H  0 1 N N N 42.985 10.890 37.565 -6.761 -0.675 -3.226 H29  AIZ 52 
AIZ H301 1H30 H  0 0 N N N 49.193 -2.867 32.918 8.684  -1.839 0.539  H301 AIZ 53 
AIZ H302 2H30 H  0 0 N N N 49.984 -1.833 34.206 8.282  -2.333 -1.124 H302 AIZ 54 
AIZ H31  H31  H  0 1 N N N 41.321 12.720 37.460 -8.944 -1.525 -2.473 H31  AIZ 55 
AIZ H331 1H33 H  0 0 N N N 50.958 -3.148 35.090 9.480  -5.385 0.175  H331 AIZ 56 
AIZ H332 2H33 H  0 0 N N N 52.678 -2.980 34.600 9.470  -4.236 -1.185 H332 AIZ 57 
AIZ H333 3H33 H  0 0 N N N 51.818 -4.536 34.342 10.167 -3.756 0.381  H333 AIZ 58 
AIZ H341 1H34 H  0 0 N N N 50.026 -4.632 32.584 7.111  -3.493 2.166  H341 AIZ 59 
AIZ H342 2H34 H  0 0 N N N 51.784 -4.945 32.387 8.231  -4.877 2.146  H342 AIZ 60 
AIZ H343 3H34 H  0 0 N N N 50.905 -3.961 31.168 8.869  -3.215 2.168  H343 AIZ 61 
# 
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 
AIZ C1  C2   SING Y N 1  
AIZ C1  C3   SING N N 2  
AIZ C1  N4   DOUB Y N 3  
AIZ C2  C5   SING Y N 4  
AIZ C2  C6   DOUB Y N 5  
AIZ C3  C7   DOUB Y N 6  
AIZ C3  C8   SING Y N 7  
AIZ N4  N9   SING Y N 8  
AIZ C5  N9   SING Y N 9  
AIZ C5  C10  DOUB Y N 10 
AIZ C6  C11  SING Y N 11 
AIZ C6  H6   SING N N 12 
AIZ C7  C12  SING Y N 13 
AIZ C7  H7   SING N N 14 
AIZ C8  C13  DOUB Y N 15 
AIZ C8  H8   SING N N 16 
AIZ N9  HN9  SING N N 17 
AIZ C10 C14  SING Y N 18 
AIZ C10 H10  SING N N 19 
AIZ C11 C14  DOUB Y N 20 
AIZ C11 H11  SING N N 21 
AIZ C12 C15  DOUB Y N 22 
AIZ C12 N16  SING N N 23 
AIZ C13 C15  SING Y N 24 
AIZ C13 C17  SING N N 25 
AIZ C14 N18  SING N N 26 
AIZ C15 H15  SING N N 27 
AIZ N16 C19  SING N N 28 
AIZ N16 H16  SING N N 29 
AIZ C17 O20  SING N N 30 
AIZ C17 O35  DOUB N N 31 
AIZ N18 C21  SING N N 32 
AIZ N18 H18  SING N N 33 
AIZ C19 C22  SING N N 34 
AIZ C19 O23  DOUB N N 35 
AIZ O20 H20  SING N N 36 
AIZ C21 C24  SING Y N 37 
AIZ C21 C25  DOUB Y N 38 
AIZ C22 C26  SING N N 39 
AIZ C22 H221 SING N N 40 
AIZ C22 H222 SING N N 41 
AIZ C24 C27  DOUB Y N 42 
AIZ C24 CL28 SING N N 43 
AIZ C25 C29  SING Y N 44 
AIZ C25 H25  SING N N 45 
AIZ C26 C30  SING N N 46 
AIZ C26 H261 SING N N 47 
AIZ C26 H262 SING N N 48 
AIZ C27 C31  SING Y N 49 
AIZ C27 H27  SING N N 50 
AIZ C29 C31  DOUB Y N 51 
AIZ C29 H29  SING N N 52 
AIZ C30 N32  SING N N 53 
AIZ C30 H301 SING N N 54 
AIZ C30 H302 SING N N 55 
AIZ C31 H31  SING N N 56 
AIZ N32 C33  SING N N 57 
AIZ N32 C34  SING N N 58 
AIZ C33 H331 SING N N 59 
AIZ C33 H332 SING N N 60 
AIZ C33 H333 SING N N 61 
AIZ C34 H341 SING N N 62 
AIZ C34 H342 SING N N 63 
AIZ C34 H343 SING N N 64 
# 
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 
AIZ SMILES           ACDLabs              10.04 Clc1ccccc1Nc2ccc3c(c2)nnc3c4cc(C(=O)O)cc(NC(=O)CCCN(C)C)c4 
AIZ InChI            InChI                1.02b 
InChI=1/C26H26ClN5O3/c1-32(2)11-5-8-24(33)29-19-13-16(12-17(14-19)26(34)35)25-20-10-9-18(15-23(20)30-31-25)28-22-7-4-3-6-21(22)27/h3-4,6-7,9-10,12-15,28H,5,8,11H2,1-2H3,(H,29,33)(H,30,31)(H,34,35)/f/h29-30,34H 
AIZ InChIKey         InChI                1.02b QHYSKDAWIUFROA-LXFFPTGGCB 
AIZ SMILES_CANONICAL CACTVS               3.341 CN(C)CCCC(=O)Nc1cc(cc(c1)c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)C(O)=O 
AIZ SMILES           CACTVS               3.341 CN(C)CCCC(=O)Nc1cc(cc(c1)c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)C(O)=O 
AIZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)CCCC(=O)Nc1cc(cc(c1)C(=O)O)c2c3ccc(cc3[nH]n2)Nc4ccccc4Cl 
AIZ SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)CCCC(=O)Nc1cc(cc(c1)C(=O)O)c2c3ccc(cc3[nH]n2)Nc4ccccc4Cl 
# 
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 
AIZ "SYSTEMATIC NAME" ACDLabs              10.04 "3-{6-[(2-chlorophenyl)amino]-1H-indazol-3-yl}-5-{[4-(dimethylamino)butanoyl]amino}benzoic acid" 
AIZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[6-[(2-chlorophenyl)amino]-1H-indazol-3-yl]-5-(4-dimethylaminobutanoylamino)benzoic acid"     
# 
