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 2011-06-04 _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 Y 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 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" AIZ InChI InChI 1.03 "InChI=1S/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)" AIZ InChIKey InChI 1.03 QHYSKDAWIUFROA-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AIZ "Create component" 2005-09-26 RCSB AIZ "Modify aromatic_flag" 2011-06-04 RCSB AIZ "Modify descriptor" 2011-06-04 RCSB #