data_ABZ # _chem_comp.id ABZ _chem_comp.name "4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 Cl N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-12-07 _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 375.814 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ABZ _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 1S9G _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 ABZ C1 C1 C 0 1 Y N N 142.849 -23.509 73.852 -0.448 0.384 -3.235 C1 ABZ 1 ABZ C7 C7 C 0 1 N N N 143.655 -24.441 72.974 -0.324 1.659 -2.440 C7 ABZ 2 ABZ C2 C2 C 0 1 Y N N 142.150 -22.342 73.470 0.637 -0.091 -3.973 C2 ABZ 3 ABZ N10 N10 N 0 1 Y N N 140.787 -20.584 73.684 1.732 -1.507 -5.319 N10 ABZ 4 ABZ C3 C3 C 0 1 Y N N 141.295 -21.644 74.319 0.518 -1.284 -4.708 C3 ABZ 5 ABZ C4 C4 C 0 1 Y N N 141.086 -22.042 75.649 -0.689 -1.974 -4.701 C4 ABZ 6 ABZ C5 C5 C 0 1 Y N N 141.818 -23.165 76.077 -1.753 -1.489 -3.974 C5 ABZ 7 ABZ C6 C6 C 0 1 Y N N 142.699 -23.868 75.206 -1.635 -0.314 -3.242 C6 ABZ 8 ABZ C25 C25 C 0 1 Y N N 142.101 -21.551 72.175 2.009 0.377 -4.180 C25 ABZ 9 ABZ C8 C8 C 0 1 Y N N 142.838 -24.885 71.791 0.149 1.337 -1.046 C8 ABZ 10 ABZ N1 N1 N 0 1 Y N N 143.045 -24.227 70.637 -0.730 1.087 -0.092 N1 ABZ 11 ABZ C9 C9 C 0 1 Y N N 142.231 -24.407 69.614 -0.315 0.803 1.139 C9 ABZ 12 ABZ N5 N5 N 0 1 N N N 142.420 -23.604 68.482 -1.236 0.542 2.136 N5 ABZ 13 ABZ N2 N2 N 0 1 Y N N 141.187 -25.306 69.714 0.984 0.766 1.408 N2 ABZ 14 ABZ C10 C10 C 0 1 Y N N 140.990 -26.017 70.894 1.866 1.022 0.448 C10 ABZ 15 ABZ N4 N4 N 0 1 N N N 139.968 -26.999 71.002 3.217 0.989 0.724 N4 ABZ 16 ABZ N3 N3 N 0 1 Y N N 141.817 -25.796 71.940 1.443 1.306 -0.781 N3 ABZ 17 ABZ C11 C11 C 0 1 Y N N 141.302 -23.164 67.757 -0.802 0.132 3.395 C11 ABZ 18 ABZ C12 C12 C 0 1 Y N N 140.273 -22.428 68.412 0.335 -0.659 3.514 C12 ABZ 19 ABZ C13 C13 C 0 1 Y N N 139.124 -22.022 67.677 0.766 -1.065 4.757 C13 ABZ 20 ABZ C14 C14 C 0 1 Y N N 138.991 -22.330 66.279 0.059 -0.682 5.900 C14 ABZ 21 ABZ C15 C15 C 0 1 Y N N 140.013 -23.071 65.613 -1.083 0.113 5.777 C15 ABZ 22 ABZ C16 C16 C 0 1 Y N N 141.171 -23.488 66.354 -1.505 0.520 4.532 C16 ABZ 23 ABZ C17 C17 C 0 1 N N N 137.837 -21.857 65.543 0.504 -1.104 7.194 C17 ABZ 24 ABZ N6 N6 N 0 1 N N N 136.877 -21.493 64.950 0.857 -1.438 8.221 N6 ABZ 25 ABZ C26 C26 C 0 1 Y N N 141.255 -20.529 72.443 2.608 -0.507 -4.993 C26 ABZ 26 ABZ CL CL CL 0 0 N N N 143.679 -25.171 75.839 -2.990 0.277 -2.333 CL ABZ 27 ABZ H71 1H7 H 0 1 N N N 144.623 -23.983 72.662 -1.295 2.151 -2.390 H71 ABZ 28 ABZ H72 2H7 H 0 1 N N N 144.058 -25.307 73.548 0.393 2.320 -2.925 H72 ABZ 29 ABZ H10 H10 H 0 1 N N N 140.134 -19.912 74.089 1.936 -2.261 -5.895 H10 ABZ 30 ABZ H4 H4 H 0 1 N N N 140.390 -21.505 76.316 -0.792 -2.889 -5.266 H4 ABZ 31 ABZ H5 H5 H 0 1 N N N 141.698 -23.502 77.120 -2.689 -2.028 -3.971 H5 ABZ 32 ABZ H25 H25 H 0 1 N N N 142.597 -21.695 71.200 2.454 1.268 -3.762 H25 ABZ 33 ABZ HN5 HN5 H 0 1 N N N 143.054 -24.083 67.843 -2.184 0.643 1.958 HN5 ABZ 34 ABZ HN41 1HN4 H 0 0 N N N 139.823 -27.520 71.866 3.524 0.782 1.621 HN41 ABZ 35 ABZ HN42 2HN4 H 0 0 N N N 140.096 -27.672 70.246 3.860 1.168 0.021 HN42 ABZ 36 ABZ H12 H12 H 0 1 N N N 140.365 -22.174 69.481 0.881 -0.954 2.630 H12 ABZ 37 ABZ H13 H13 H 0 1 N N N 138.327 -21.462 68.196 1.649 -1.680 4.848 H13 ABZ 38 ABZ H15 H15 H 0 1 N N N 139.909 -23.317 64.542 -1.632 0.411 6.658 H15 ABZ 39 ABZ H16 H16 H 0 1 N N N 141.963 -24.060 65.843 -2.388 1.135 4.436 H16 ABZ 40 ABZ H26 H26 H 0 1 N N N 140.977 -19.737 71.727 3.629 -0.440 -5.339 H26 ABZ 41 # 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 ABZ C1 C7 SING N N 1 ABZ C1 C2 DOUB Y N 2 ABZ C1 C6 SING Y N 3 ABZ C7 C8 SING N N 4 ABZ C7 H71 SING N N 5 ABZ C7 H72 SING N N 6 ABZ C2 C3 SING Y N 7 ABZ C2 C25 SING Y N 8 ABZ N10 C3 SING Y N 9 ABZ N10 C26 SING Y N 10 ABZ N10 H10 SING N N 11 ABZ C3 C4 DOUB Y N 12 ABZ C4 C5 SING Y N 13 ABZ C4 H4 SING N N 14 ABZ C5 C6 DOUB Y N 15 ABZ C5 H5 SING N N 16 ABZ C6 CL SING N N 17 ABZ C25 C26 DOUB Y N 18 ABZ C25 H25 SING N N 19 ABZ C8 N1 DOUB Y N 20 ABZ C8 N3 SING Y N 21 ABZ N1 C9 SING Y N 22 ABZ C9 N5 SING N N 23 ABZ C9 N2 DOUB Y N 24 ABZ N5 C11 SING N N 25 ABZ N5 HN5 SING N N 26 ABZ N2 C10 SING Y N 27 ABZ C10 N4 SING N N 28 ABZ C10 N3 DOUB Y N 29 ABZ N4 HN41 SING N N 30 ABZ N4 HN42 SING N N 31 ABZ C11 C12 DOUB Y N 32 ABZ C11 C16 SING Y N 33 ABZ C12 C13 SING Y N 34 ABZ C12 H12 SING N N 35 ABZ C13 C14 DOUB Y N 36 ABZ C13 H13 SING N N 37 ABZ C14 C15 SING Y N 38 ABZ C14 C17 SING N N 39 ABZ C15 C16 DOUB Y N 40 ABZ C15 H15 SING N N 41 ABZ C16 H16 SING N N 42 ABZ C17 N6 TRIP N N 43 ABZ C26 H26 SING N N 44 # 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 ABZ SMILES ACDLabs 10.04 "N#Cc1ccc(cc1)Nc2nc(nc(n2)Cc3c(Cl)ccc4c3ccn4)N" ABZ SMILES_CANONICAL CACTVS 3.341 "Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(Nc4ccc(cc4)C#N)n1" ABZ SMILES CACTVS 3.341 "Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(Nc4ccc(cc4)C#N)n1" ABZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C#N)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4ccc3Cl" ABZ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C#N)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4ccc3Cl" ABZ InChI InChI 1.03 "InChI=1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)" ABZ InChIKey InChI 1.03 SOKOHDQTKSROQZ-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 ABZ "SYSTEMATIC NAME" ACDLabs 10.04 "4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile" ABZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ABZ "Create component" 2001-12-07 RCSB ABZ "Modify descriptor" 2011-06-04 RCSB #