data_KTZ # _chem_comp.id KTZ _chem_comp.name "N4,N4-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-16 _chem_comp.pdbx_modified_date 2015-01-16 _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 329.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KTZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4CME _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 KTZ CAL CAL C 0 1 Y N N 1.729 -15.706 31.450 -1.405 -1.747 1.157 CAL KTZ 1 KTZ CAH CAH C 0 1 Y N N 2.369 -16.945 31.473 -1.885 -3.039 1.201 CAH KTZ 2 KTZ CAE CAE C 0 1 Y N N 3.174 -17.286 32.529 -1.641 -3.907 0.151 CAE KTZ 3 KTZ CAI CAI C 0 1 Y N N 3.351 -16.440 33.600 -0.916 -3.485 -0.949 CAI KTZ 4 KTZ CAM CAM C 0 1 Y N N 2.705 -15.179 33.551 -0.430 -2.194 -1.005 CAM KTZ 5 KTZ CAS CAS C 0 1 Y N N 1.869 -14.811 32.490 -0.672 -1.315 0.051 CAS KTZ 6 KTZ CAV CAV C 0 1 Y N N 1.203 -13.414 32.493 -0.155 0.071 -0.003 CAV KTZ 7 KTZ C5 C5 C 0 1 Y N N 0.270 -12.793 33.392 1.253 0.485 -0.008 C5 KTZ 8 KTZ C6 C6 C 0 1 Y N N -0.467 -13.098 34.558 2.480 -0.194 0.031 C6 KTZ 9 KTZ NAY NAY N 0 1 N N N -0.512 -14.346 35.263 2.524 -1.575 0.089 NAY KTZ 10 KTZ CAB CAB C 0 1 N N N -0.167 -15.577 34.632 3.272 -2.127 -1.048 CAB KTZ 11 KTZ CAA CAA C 0 1 N N N -1.141 -14.369 36.565 3.093 -2.031 1.365 CAA KTZ 12 KTZ N1 N1 N 0 1 Y N N -1.296 -12.176 35.098 3.601 0.521 0.011 N1 KTZ 13 KTZ C2 C2 C 0 1 Y N N -1.447 -10.918 34.516 3.563 1.846 -0.045 C2 KTZ 14 KTZ NAC NAC N 0 1 N N N -2.298 -9.979 35.083 4.757 2.546 -0.064 NAC KTZ 15 KTZ N3 N3 N 0 1 Y N N -0.718 -10.615 33.419 2.428 2.524 -0.084 N3 KTZ 16 KTZ C4 C4 C 0 1 Y N N 0.096 -11.503 32.870 1.256 1.890 -0.067 C4 KTZ 17 KTZ NAP NAP N 0 1 Y N N 0.867 -11.314 31.749 -0.047 2.312 -0.096 NAP KTZ 18 KTZ CAT CAT C 0 1 Y N N 1.553 -12.473 31.521 -0.900 1.230 -0.064 CAT KTZ 19 KTZ CAR CAR C 0 1 Y N N 2.454 -12.678 30.321 -2.374 1.301 -0.088 CAR KTZ 20 KTZ CAJ CAJ C 0 1 Y N N 3.592 -13.468 30.226 -3.045 2.225 0.717 CAJ KTZ 21 KTZ CAF CAF C 0 1 Y N N 4.304 -13.575 29.011 -4.422 2.286 0.690 CAF KTZ 22 KTZ CAD CAD C 0 1 Y N N 3.830 -12.943 27.876 -5.140 1.434 -0.133 CAD KTZ 23 KTZ CAG CAG C 0 1 Y N N 2.694 -12.146 27.966 -4.481 0.517 -0.933 CAG KTZ 24 KTZ CAK CAK C 0 1 Y N N 2.005 -12.041 29.171 -3.104 0.449 -0.920 CAK KTZ 25 KTZ HAL HAL H 0 1 N N N 1.113 -15.443 30.603 -1.599 -1.069 1.976 HAL KTZ 26 KTZ HAH HAH H 0 1 N N N 2.230 -17.638 30.656 -2.452 -3.375 2.057 HAH KTZ 27 KTZ HAE HAE H 0 1 N N N 3.681 -18.240 32.520 -2.019 -4.918 0.191 HAE KTZ 28 KTZ HAI HAI H 0 1 N N N 3.959 -16.726 34.446 -0.728 -4.167 -1.765 HAI KTZ 29 KTZ HAM HAM H 0 1 N N N 2.863 -14.479 34.358 0.136 -1.866 -1.864 HAM KTZ 30 KTZ HAB1 HAB1 H 0 0 N N N -0.272 -16.401 35.353 4.310 -1.800 -0.993 HAB1 KTZ 31 KTZ HAB2 HAB2 H 0 0 N N N -0.837 -15.751 33.777 3.231 -3.215 -1.016 HAB2 KTZ 32 KTZ HAB3 HAB3 H 0 0 N N N 0.874 -15.529 34.279 2.829 -1.773 -1.980 HAB3 KTZ 33 KTZ HAA1 HAA1 H 0 0 N N N -1.097 -15.388 36.976 2.524 -1.603 2.190 HAA1 KTZ 34 KTZ HAA2 HAA2 H 0 0 N N N -0.613 -13.679 37.239 3.045 -3.119 1.416 HAA2 KTZ 35 KTZ HAA3 HAA3 H 0 0 N N N -2.191 -14.057 36.470 4.132 -1.710 1.434 HAA3 KTZ 36 KTZ HAC1 HAC1 H 0 0 N N N -2.723 -10.365 35.901 5.601 2.068 -0.036 HAC1 KTZ 37 KTZ HAC2 HAC2 H 0 0 N N N -1.776 -9.163 35.332 4.751 3.515 -0.105 HAC2 KTZ 38 KTZ HAP HAP H 0 1 N N N 0.917 -10.480 31.200 -0.328 3.239 -0.138 HAP KTZ 39 KTZ HAJ HAJ H 0 1 N N N 3.938 -14.009 31.094 -2.486 2.889 1.360 HAJ KTZ 40 KTZ HAK HAK H 0 1 N N N 1.101 -11.451 29.213 -2.591 -0.264 -1.548 HAK KTZ 41 KTZ HAF HAF H 0 1 N N N 5.217 -14.150 28.968 -4.943 2.999 1.311 HAF KTZ 42 KTZ HAD HAD H 0 1 N N N 4.336 -13.067 26.930 -6.218 1.486 -0.150 HAD KTZ 43 KTZ HAG HAG H 0 1 N N N 2.345 -11.607 27.098 -5.047 -0.145 -1.572 HAG KTZ 44 # 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 KTZ CAL CAH SING Y N 1 KTZ CAL CAS DOUB Y N 2 KTZ CAH CAE DOUB Y N 3 KTZ CAE CAI SING Y N 4 KTZ CAI CAM DOUB Y N 5 KTZ CAM CAS SING Y N 6 KTZ CAS CAV SING N N 7 KTZ CAV C5 SING Y N 8 KTZ CAV CAT DOUB Y N 9 KTZ C5 C6 DOUB Y N 10 KTZ C5 C4 SING Y N 11 KTZ C6 NAY SING N N 12 KTZ C6 N1 SING Y N 13 KTZ NAY CAB SING N N 14 KTZ NAY CAA SING N N 15 KTZ N1 C2 DOUB Y N 16 KTZ C2 NAC SING N N 17 KTZ C2 N3 SING Y N 18 KTZ N3 C4 DOUB Y N 19 KTZ C4 NAP SING Y N 20 KTZ NAP CAT SING Y N 21 KTZ CAT CAR SING N N 22 KTZ CAR CAJ SING Y N 23 KTZ CAR CAK DOUB Y N 24 KTZ CAJ CAF DOUB Y N 25 KTZ CAF CAD SING Y N 26 KTZ CAD CAG DOUB Y N 27 KTZ CAG CAK SING Y N 28 KTZ CAL HAL SING N N 29 KTZ CAH HAH SING N N 30 KTZ CAE HAE SING N N 31 KTZ CAI HAI SING N N 32 KTZ CAM HAM SING N N 33 KTZ CAB HAB1 SING N N 34 KTZ CAB HAB2 SING N N 35 KTZ CAB HAB3 SING N N 36 KTZ CAA HAA1 SING N N 37 KTZ CAA HAA2 SING N N 38 KTZ CAA HAA3 SING N N 39 KTZ NAC HAC1 SING N N 40 KTZ NAC HAC2 SING N N 41 KTZ NAP HAP SING N N 42 KTZ CAJ HAJ SING N N 43 KTZ CAK HAK SING N N 44 KTZ CAF HAF SING N N 45 KTZ CAD HAD SING N N 46 KTZ CAG HAG 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 KTZ SMILES ACDLabs 12.01 "n1c3c(c(nc1N)N(C)C)c(c(c2ccccc2)n3)c4ccccc4" KTZ InChI InChI 1.03 "InChI=1S/C20H19N5/c1-25(2)19-16-15(13-9-5-3-6-10-13)17(14-11-7-4-8-12-14)22-18(16)23-20(21)24-19/h3-12H,1-2H3,(H3,21,22,23,24)" KTZ InChIKey InChI 1.03 DDOAMBAFKLSUFY-UHFFFAOYSA-N KTZ SMILES_CANONICAL CACTVS 3.385 "CN(C)c1nc(N)nc2[nH]c(c3ccccc3)c(c4ccccc4)c12" KTZ SMILES CACTVS 3.385 "CN(C)c1nc(N)nc2[nH]c(c3ccccc3)c(c4ccccc4)c12" KTZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)c1c2c(c([nH]c2nc(n1)N)c3ccccc3)c4ccccc4" KTZ SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)c1c2c(c([nH]c2nc(n1)N)c3ccccc3)c4ccccc4" # 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 KTZ "SYSTEMATIC NAME" ACDLabs 12.01 "N~4~,N~4~-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine" KTZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N4,N4-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-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 KTZ "Create component" 2014-01-16 EBI KTZ "Modify descriptor" 2014-09-05 RCSB KTZ "Initial release" 2015-01-21 RCSB #