data_KP2 # _chem_comp.id KP2 _chem_comp.name "5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 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 225.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KP2 _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 4CM3 _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 KP2 C1 CAF C 0 1 Y N N 5.105 -12.712 14.547 -2.843 -0.888 -0.793 C1 KP2 1 KP2 C2 CAD C 0 1 Y N N 4.497 -13.970 14.605 -4.109 -0.340 -0.838 C2 KP2 2 KP2 C3 CAC C 0 1 Y N N 5.199 -15.098 15.053 -4.424 0.744 -0.039 C3 KP2 3 KP2 C4 CAE C 0 1 Y N N 6.524 -14.912 15.441 -3.475 1.286 0.809 C4 KP2 4 KP2 C5 CAG C 0 1 Y N N 7.119 -13.638 15.375 -2.206 0.746 0.863 C5 KP2 5 KP2 C6 CAM C 0 1 Y N N 6.461 -12.511 14.847 -1.882 -0.347 0.060 C6 KP2 6 KP2 C7 CAO C 0 1 Y N N 7.066 -11.293 14.910 -0.521 -0.932 0.113 C7 KP2 7 KP2 C8 C5 C 0 1 Y N N 8.356 -10.858 14.763 0.752 -0.205 0.015 C8 KP2 8 KP2 C9 C6 C 0 1 Y N N 9.532 -11.352 14.292 1.115 1.140 -0.146 C9 KP2 9 KP2 N1 NAB N 0 1 N N N 9.538 -12.623 13.884 0.151 2.125 -0.250 N1 KP2 10 KP2 N2 N1 N 0 1 Y N N 10.645 -10.594 14.209 2.408 1.445 -0.195 N2 KP2 11 KP2 C10 C2 C 0 1 Y N N 10.571 -9.306 14.604 3.336 0.502 -0.095 C10 KP2 12 KP2 N3 NAA N 0 1 N N N 11.556 -8.464 14.591 4.670 0.871 -0.152 N3 KP2 13 KP2 N4 N3 N 0 1 Y N N 9.432 -8.779 15.079 3.036 -0.776 0.058 N4 KP2 14 KP2 C11 C4 C 0 1 Y N N 8.329 -9.538 15.134 1.765 -1.173 0.118 C11 KP2 15 KP2 N5 NAK N 0 1 Y N N 7.101 -9.171 15.534 1.155 -2.390 0.266 N5 KP2 16 KP2 C12 CAH C 0 1 Y N N 6.346 -10.262 15.432 -0.206 -2.241 0.268 C12 KP2 17 KP2 H1 H1 H 0 1 N N N 4.506 -11.860 14.260 -2.599 -1.737 -1.413 H1 KP2 18 KP2 H2 H2 H 0 1 N N N 3.467 -14.075 14.299 -4.854 -0.758 -1.498 H2 KP2 19 KP2 H3 H3 H 0 1 N N N 4.732 -16.071 15.096 -5.416 1.171 -0.078 H3 KP2 20 KP2 H4 H4 H 0 1 N N N 7.100 -15.754 15.796 -3.727 2.132 1.431 H4 KP2 21 KP2 H5 H5 H 0 1 N N N 8.126 -13.520 15.746 -1.465 1.169 1.525 H5 KP2 22 KP2 H6 H6 H 0 1 N N N 10.448 -12.860 13.543 -0.790 1.890 -0.212 H6 KP2 23 KP2 H7 H7 H 0 1 N N N 9.304 -13.220 14.651 0.414 3.052 -0.361 H7 KP2 24 KP2 H8 H8 H 0 1 N N N 12.377 -8.916 14.244 4.911 1.804 -0.264 H8 KP2 25 KP2 H9 H9 H 0 1 N N N 11.326 -7.691 14.000 5.364 0.197 -0.081 H9 KP2 26 KP2 H10 H10 H 0 1 N N N 6.813 -8.265 15.844 1.621 -3.236 0.360 H10 KP2 27 KP2 H11 H11 H 0 1 N N N 5.308 -10.321 15.723 -0.920 -3.044 0.375 H11 KP2 28 # 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 KP2 N1 C9 SING N N 1 KP2 N2 C9 DOUB Y N 2 KP2 N2 C10 SING Y N 3 KP2 C9 C8 SING Y N 4 KP2 C1 C2 DOUB Y N 5 KP2 C1 C6 SING Y N 6 KP2 N3 C10 SING N N 7 KP2 C10 N4 DOUB Y N 8 KP2 C2 C3 SING Y N 9 KP2 C8 C7 SING Y N 10 KP2 C8 C11 DOUB Y N 11 KP2 C6 C7 SING N N 12 KP2 C6 C5 DOUB Y N 13 KP2 C7 C12 DOUB Y N 14 KP2 C3 C4 DOUB Y N 15 KP2 N4 C11 SING Y N 16 KP2 C11 N5 SING Y N 17 KP2 C5 C4 SING Y N 18 KP2 C12 N5 SING Y N 19 KP2 C1 H1 SING N N 20 KP2 C2 H2 SING N N 21 KP2 C3 H3 SING N N 22 KP2 C4 H4 SING N N 23 KP2 C5 H5 SING N N 24 KP2 N1 H6 SING N N 25 KP2 N1 H7 SING N N 26 KP2 N3 H8 SING N N 27 KP2 N3 H9 SING N N 28 KP2 N5 H10 SING N N 29 KP2 C12 H11 SING N N 30 # 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 KP2 SMILES ACDLabs 12.01 "n1c(c2c(nc1N)ncc2c3ccccc3)N" KP2 InChI InChI 1.03 "InChI=1S/C12H11N5/c13-10-9-8(7-4-2-1-3-5-7)6-15-11(9)17-12(14)16-10/h1-6H,(H5,13,14,15,16,17)" KP2 InChIKey InChI 1.03 LEOTWBKRAWDNPV-UHFFFAOYSA-N KP2 SMILES_CANONICAL CACTVS 3.385 "Nc1nc(N)c2c([nH]cc2c3ccccc3)n1" KP2 SMILES CACTVS 3.385 "Nc1nc(N)c2c([nH]cc2c3ccccc3)n1" KP2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N" KP2 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(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 KP2 "SYSTEMATIC NAME" ACDLabs 12.01 "5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine" KP2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-phenyl-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 KP2 "Create component" 2014-01-16 EBI KP2 "Modify descriptor" 2014-09-05 RCSB KP2 "Initial release" 2015-01-21 RCSB #