data_IQW # _chem_comp.id IQW _chem_comp.name "5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-15 _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 239.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IQW _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 4CM1 _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 IQW N1 N1 N 0 1 Y N N -19.394 15.441 1.999 -2.662 -1.536 -0.195 N1 IQW 1 IQW C2 C2 C 0 1 Y N N -19.574 14.179 2.519 -3.649 -0.653 -0.100 C2 IQW 2 IQW N3 N3 N 0 1 Y N N -18.915 13.792 3.641 -3.430 0.642 0.049 N3 IQW 3 IQW C4 C4 C 0 1 Y N N -18.085 14.651 4.233 -2.187 1.119 0.113 C4 IQW 4 IQW C5 C5 C 0 1 Y N N -17.863 15.958 3.772 -1.115 0.216 0.017 C5 IQW 5 IQW C6 C6 C 0 1 Y N N -18.524 16.301 2.614 -1.391 -1.149 -0.142 C6 IQW 6 IQW CAA CAA C 0 1 N N N -14.709 21.598 6.036 5.531 -0.910 -0.064 CAA IQW 7 IQW NAB NAB N 0 1 N N N -20.475 13.250 1.981 -4.956 -1.106 -0.161 NAB IQW 8 IQW NAC NAC N 0 1 N N N -18.319 17.581 2.055 -0.366 -2.072 -0.240 NAC IQW 9 IQW CAD CAD C 0 1 Y N N -16.549 20.149 5.204 3.730 0.651 -0.824 CAD IQW 10 IQW CAE CAE C 0 1 Y N N -14.441 19.116 5.815 3.197 -0.998 0.835 CAE IQW 11 IQW CAF CAF C 0 1 Y N N -17.064 18.909 4.839 2.432 1.118 -0.786 CAF IQW 12 IQW CAG CAG C 0 1 Y N N -14.964 17.889 5.456 1.896 -0.539 0.882 CAG IQW 13 IQW CAH CAH C 0 1 Y N N -16.675 15.492 5.642 -0.288 2.310 0.261 CAH IQW 14 IQW NAK NAK N 0 1 Y N N -17.377 14.394 5.347 -1.656 2.372 0.259 NAK IQW 15 IQW CAL CAL C 0 1 Y N N -15.239 20.246 5.670 4.112 -0.405 -0.016 CAL IQW 16 IQW CAN CAN C 0 1 Y N N -16.231 17.783 4.896 1.505 0.524 0.070 CAN IQW 17 IQW CAP CAP C 0 1 Y N N -16.878 16.468 4.643 0.110 1.022 0.117 CAP IQW 18 IQW HAA HAA H 0 1 N N N -14.923 21.802 7.096 6.134 -0.370 0.667 HAA IQW 19 IQW HAAA HAAA H 0 0 N N N -13.622 21.623 5.870 5.545 -1.975 0.170 HAAA IQW 20 IQW HAAB HAAB H 0 0 N N N -15.193 22.363 5.411 5.940 -0.751 -1.061 HAAB IQW 21 IQW HNAB HNAB H 0 0 N N N -20.938 13.653 1.191 -5.137 -2.052 -0.271 HNAB IQW 22 IQW HNAA HNAA H 0 0 N N N -19.978 12.431 1.694 -5.691 -0.476 -0.094 HNAA IQW 23 IQW HNAC HNAC H 0 0 N N N -18.879 17.680 1.233 -0.570 -3.014 -0.349 HNAC IQW 24 IQW HNAD HNAD H 0 0 N N N -18.578 18.281 2.721 0.557 -1.777 -0.200 HNAD IQW 25 IQW HAD HAD H 0 1 N N N -17.163 21.034 5.126 4.447 1.108 -1.490 HAD IQW 26 IQW HAE HAE H 0 1 N N N -13.435 19.196 6.200 3.501 -1.822 1.463 HAE IQW 27 IQW HAF HAF H 0 1 N N N -18.090 18.815 4.517 2.134 1.943 -1.417 HAF IQW 28 IQW HAG HAG H 0 1 N N N -14.377 16.996 5.613 1.183 -1.004 1.547 HAG IQW 29 IQW HAH HAH H 0 1 N N N -16.048 15.614 6.513 0.374 3.158 0.362 HAH IQW 30 IQW HNAK HNAK H 0 0 N N N -17.376 13.536 5.861 -2.174 3.187 0.349 HNAK IQW 31 # 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 IQW N1 C2 DOUB Y N 1 IQW N1 C6 SING Y N 2 IQW C2 N3 SING Y N 3 IQW C2 NAB SING N N 4 IQW N3 C4 DOUB Y N 5 IQW C4 C5 SING Y N 6 IQW C4 NAK SING Y N 7 IQW C5 C6 DOUB Y N 8 IQW C5 CAP SING Y N 9 IQW C6 NAC SING N N 10 IQW CAA CAL SING N N 11 IQW CAD CAF DOUB Y N 12 IQW CAD CAL SING Y N 13 IQW CAE CAG SING Y N 14 IQW CAE CAL DOUB Y N 15 IQW CAF CAN SING Y N 16 IQW CAG CAN DOUB Y N 17 IQW CAH NAK SING Y N 18 IQW CAH CAP DOUB Y N 19 IQW CAN CAP SING N N 20 IQW CAA HAA SING N N 21 IQW CAA HAAA SING N N 22 IQW CAA HAAB SING N N 23 IQW NAB HNAB SING N N 24 IQW NAB HNAA SING N N 25 IQW NAC HNAC SING N N 26 IQW NAC HNAD SING N N 27 IQW CAD HAD SING N N 28 IQW CAE HAE SING N N 29 IQW CAF HAF SING N N 30 IQW CAG HAG SING N N 31 IQW CAH HAH SING N N 32 IQW NAK HNAK SING N N 33 # 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 IQW SMILES ACDLabs 12.01 "n1c(c2c(nc1N)ncc2c3ccc(cc3)C)N" IQW InChI InChI 1.03 "InChI=1S/C13H13N5/c1-7-2-4-8(5-3-7)9-6-16-12-10(9)11(14)17-13(15)18-12/h2-6H,1H3,(H5,14,15,16,17,18)" IQW InChIKey InChI 1.03 OKAZKDKAGZDUKA-UHFFFAOYSA-N IQW SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)c2c[nH]c3nc(N)nc(N)c23" IQW SMILES CACTVS 3.385 "Cc1ccc(cc1)c2c[nH]c3nc(N)nc(N)c23" IQW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N" IQW SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)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 IQW "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine" IQW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(4-methylphenyl)-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 IQW "Create component" 2014-01-15 EBI IQW "Modify name" 2014-02-17 EBI IQW "Initial release" 2015-01-21 RCSB #