data_501 # _chem_comp.id 501 _chem_comp.name "N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 Cl N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-03 _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 344.842 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 501 _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 1ZGV _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 501 C1 C1 C 0 1 Y N N 10.732 -12.510 23.768 -5.351 1.875 0.129 C1 501 1 501 C2 C2 C 0 1 Y N N 11.615 -12.611 22.621 -4.032 2.285 0.177 C2 501 2 501 C3 C3 C 0 1 Y N N 12.506 -11.569 22.237 -3.011 1.356 0.024 C3 501 3 501 C4 C4 C 0 1 Y N N 12.577 -10.381 22.989 -3.319 0.015 -0.167 C4 501 4 501 C5 C5 C 0 1 Y N N 11.779 -10.268 24.149 -4.639 -0.390 -0.209 C5 501 5 501 C6 C6 C 0 1 Y N N 10.875 -11.315 24.561 -5.654 0.539 -0.061 C6 501 6 501 N10 N10 N 0 1 N N N 13.340 -11.705 21.083 -1.677 1.769 0.067 N10 501 7 501 C11 C11 C 0 1 Y N N 14.611 -12.399 21.223 -0.655 0.821 0.097 C11 501 8 501 N12 N12 N 0 1 Y N N 15.711 -12.170 20.404 -0.829 -0.495 0.200 N12 501 9 501 C13 C13 C 0 1 Y N N 16.610 -13.075 20.840 0.352 -1.105 0.199 C13 501 10 501 N14 N14 N 0 1 Y N N 16.128 -13.797 21.878 1.309 -0.135 0.096 N14 501 11 501 N15 N15 N 0 1 Y N N 14.931 -13.427 22.128 0.632 1.089 0.027 N15 501 12 501 N16 N16 N 0 1 Y N N 17.863 -13.195 20.331 0.700 -2.394 0.280 N16 501 13 501 C17 C17 C 0 1 Y N N 18.703 -14.175 20.850 1.964 -2.763 0.257 C17 501 14 501 C18 C18 C 0 1 Y N N 18.309 -15.051 21.987 2.974 -1.812 0.149 C18 501 15 501 C19 C19 C 0 1 Y N N 16.975 -14.827 22.570 2.630 -0.476 0.065 C19 501 16 501 N21 N21 N 0 1 N N N 16.579 -15.655 23.744 3.602 0.494 -0.043 N21 501 17 501 C22 C22 C 0 1 N N N 17.769 -16.239 24.409 5.017 0.113 -0.070 C22 501 18 501 C23 C23 C 0 1 N N N 18.402 -15.174 25.332 5.881 1.369 -0.195 C23 501 19 501 C26 C26 C 0 1 N N N 19.884 -15.441 25.662 7.358 0.972 -0.222 C26 501 20 501 C29 C29 C 0 1 N N N 20.492 -14.327 26.494 8.222 2.228 -0.347 C29 501 21 501 C37 C37 C 0 1 N N N 20.068 -14.367 20.179 2.318 -4.225 0.350 C37 501 22 501 CL41 CL41 CL 0 0 N N N 11.974 -8.790 25.039 -5.026 -2.066 -0.447 CL41 501 23 501 C42 C42 C 0 1 N N N 11.672 -13.841 21.810 -3.703 3.741 0.384 C42 501 24 501 H1 H1 H 0 1 N N N 9.997 -13.293 24.021 -6.145 2.597 0.244 H1 501 25 501 H4 H4 H 0 1 N N N 13.242 -9.558 22.676 -2.527 -0.711 -0.282 H4 501 26 501 H6 H6 H 0 1 N N N 10.289 -11.201 25.488 -6.686 0.221 -0.094 H6 501 27 501 H10 H10 H 0 1 N N N 13.509 -10.781 20.685 -1.462 2.714 0.077 H10 501 28 501 H18 H18 H 0 1 N N N 18.978 -15.834 22.381 4.011 -2.113 0.130 H18 501 29 501 H21 H21 H 0 1 N N N 15.901 -16.373 23.486 3.351 1.429 -0.102 H21 501 30 501 H221 1H22 H 0 0 N N N 17.531 -17.183 24.951 5.201 -0.541 -0.922 H221 501 31 501 H222 2H22 H 0 0 N N N 18.500 -16.657 23.679 5.269 -0.412 0.852 H222 501 32 501 H231 1H23 H 0 0 N N N 18.272 -14.153 24.901 5.697 2.023 0.658 H231 501 33 501 H232 2H23 H 0 0 N N N 17.805 -15.059 26.267 5.629 1.894 -1.116 H232 501 34 501 H261 1H26 H 0 0 N N N 20.016 -16.432 26.155 7.543 0.318 -1.075 H261 501 35 501 H262 2H26 H 0 0 N N N 20.477 -15.624 24.736 7.610 0.447 0.699 H262 501 36 501 H291 1H29 H 0 0 N N N 21.563 -14.520 26.732 7.970 2.753 -1.268 H291 501 37 501 H292 2H29 H 0 0 N N N 20.359 -13.335 26.000 8.038 2.882 0.506 H292 501 38 501 H293 3H29 H 0 0 N N N 19.898 -14.143 27.419 9.275 1.945 -0.366 H293 501 39 501 H371 1H37 H 0 0 N N N 20.741 -15.152 20.595 2.444 -4.503 1.397 H371 501 40 501 H372 2H37 H 0 0 N N N 19.920 -14.548 19.088 1.520 -4.821 -0.091 H372 501 41 501 H373 3H37 H 0 0 N N N 20.608 -13.392 20.158 3.248 -4.408 -0.188 H373 501 42 501 H421 1H42 H 0 0 N N N 12.350 -13.918 20.928 -3.614 3.945 1.451 H421 501 43 501 H422 2H42 H 0 0 N N N 11.892 -14.694 22.492 -2.759 3.973 -0.110 H422 501 44 501 H423 3H42 H 0 0 N N N 10.636 -14.080 21.471 -4.496 4.357 -0.040 H423 501 45 # 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 501 C1 C2 DOUB Y N 1 501 C1 C6 SING Y N 2 501 C1 H1 SING N N 3 501 C2 C3 SING Y N 4 501 C2 C42 SING N N 5 501 C3 C4 DOUB Y N 6 501 C3 N10 SING N N 7 501 C4 C5 SING Y N 8 501 C4 H4 SING N N 9 501 C5 C6 DOUB Y N 10 501 C5 CL41 SING N N 11 501 C6 H6 SING N N 12 501 N10 C11 SING N N 13 501 N10 H10 SING N N 14 501 C11 N12 SING Y N 15 501 C11 N15 DOUB Y N 16 501 N12 C13 DOUB Y N 17 501 C13 N14 SING Y N 18 501 C13 N16 SING Y N 19 501 N14 N15 SING Y N 20 501 N14 C19 SING Y N 21 501 N16 C17 DOUB Y N 22 501 C17 C18 SING Y N 23 501 C17 C37 SING N N 24 501 C18 C19 DOUB Y N 25 501 C18 H18 SING N N 26 501 C19 N21 SING N N 27 501 N21 C22 SING N N 28 501 N21 H21 SING N N 29 501 C22 C23 SING N N 30 501 C22 H221 SING N N 31 501 C22 H222 SING N N 32 501 C23 C26 SING N N 33 501 C23 H231 SING N N 34 501 C23 H232 SING N N 35 501 C26 C29 SING N N 36 501 C26 H261 SING N N 37 501 C26 H262 SING N N 38 501 C29 H291 SING N N 39 501 C29 H292 SING N N 40 501 C29 H293 SING N N 41 501 C37 H371 SING N N 42 501 C37 H372 SING N N 43 501 C37 H373 SING N N 44 501 C42 H421 SING N N 45 501 C42 H422 SING N N 46 501 C42 H423 SING N N 47 # 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 501 SMILES ACDLabs 10.04 "Clc1cc(c(cc1)C)Nc2nc3nc(cc(n3n2)NCCCC)C" 501 SMILES_CANONICAL CACTVS 3.341 "CCCCNc1cc(C)nc2nc(Nc3cc(Cl)ccc3C)nn12" 501 SMILES CACTVS 3.341 "CCCCNc1cc(C)nc2nc(Nc3cc(Cl)ccc3C)nn12" 501 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCNc1cc(nc2n1nc(n2)Nc3cc(ccc3C)Cl)C" 501 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCNc1cc(nc2n1nc(n2)Nc3cc(ccc3C)Cl)C" 501 InChI InChI 1.03 "InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)" 501 InChIKey InChI 1.03 ZTYBIJUAAWLJNU-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 501 "SYSTEMATIC NAME" ACDLabs 10.04 "N~7~-butyl-N~2~-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine" 501 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-butyl-N-(5-chloro-2-methyl-phenyl)-5-methyl-[1,2,4]triazolo[5,1-b]pyrimidine-2,7-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 501 "Create component" 2005-05-03 RCSB 501 "Modify descriptor" 2011-06-04 RCSB #