data_JR2 # _chem_comp.id JR2 _chem_comp.name "4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 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 203.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JR2 _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 4CLE _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 JR2 N1 N1 N 0 1 Y N N 19.965 -12.131 3.048 -0.052 -1.460 0.110 N1 JR2 1 JR2 C2 C2 C 0 1 Y N N 20.171 -10.915 3.600 -1.302 -1.857 -0.093 C2 JR2 2 JR2 N3 N3 N 0 1 Y N N 19.526 -10.551 4.704 -2.312 -1.008 -0.173 N3 JR2 3 JR2 C4 C4 C 0 1 Y N N 18.644 -11.358 5.286 -2.110 0.303 -0.049 C4 JR2 4 JR2 C5 C5 C 0 1 Y N N 18.429 -12.669 4.787 -0.799 0.765 0.168 C5 JR2 5 JR2 C6 C6 C 0 1 Y N N 19.138 -13.037 3.620 0.244 -0.171 0.246 C6 JR2 6 JR2 NAA NAA N 0 1 N N N 21.022 -10.062 3.033 -1.557 -3.211 -0.228 NAA JR2 7 JR2 CAB CAB C 0 1 Y N N 17.214 -12.359 6.586 -2.184 2.542 0.104 CAB JR2 8 JR2 CAC CAC C 0 1 Y N N 17.541 -13.245 5.626 -0.889 2.222 0.262 CAC JR2 9 JR2 CAD CAD C 0 1 N N N 19.790 -16.151 1.905 3.862 -0.332 0.199 CAD JR2 10 JR2 CAE CAE C 0 1 N N N 18.417 -16.447 2.445 3.581 0.970 -0.580 CAE JR2 11 JR2 CAF CAF C 0 1 N N N 19.837 -14.601 1.837 2.470 -0.927 0.502 CAF JR2 12 JR2 CAG CAG C 0 1 N N N 18.208 -15.337 3.478 2.042 1.052 -0.682 CAG JR2 13 JR2 NAJ NAJ N 0 1 Y N N 17.897 -11.217 6.399 -2.924 1.401 -0.082 NAJ JR2 14 JR2 NAO NAO N 0 1 N N N 19.049 -14.242 3.026 1.548 0.237 0.458 NAO JR2 15 JR2 HNAA HNAA H 0 0 N N N 21.417 -10.479 2.215 -0.829 -3.850 -0.174 HNAA JR2 16 JR2 HNAB HNAB H 0 0 N N N 20.536 -9.226 2.779 -2.464 -3.521 -0.378 HNAB JR2 17 JR2 HAB HAB H 0 1 N N N 16.510 -12.539 7.385 -2.582 3.545 0.122 HAB JR2 18 JR2 HAC HAC H 0 1 N N N 17.156 -14.251 5.541 -0.072 2.908 0.426 HAC JR2 19 JR2 HAD HAD H 0 1 N N N 20.568 -16.537 2.580 4.443 -1.021 -0.414 HAD JR2 20 JR2 HADA HADA H 0 0 N N N 19.921 -16.591 0.905 4.390 -0.111 1.127 HADA JR2 21 JR2 HAE HAE H 0 1 N N N 17.659 -16.395 1.649 3.970 1.829 -0.034 HAE JR2 22 JR2 HAEA HAEA H 0 0 N N N 18.384 -17.439 2.918 4.024 0.919 -1.575 HAEA JR2 23 JR2 HAF HAF H 0 1 N N N 20.868 -14.225 1.908 2.196 -1.658 -0.258 HAF JR2 24 JR2 HAFA HAFA H 0 0 N N N 19.371 -14.223 0.915 2.459 -1.383 1.491 HAFA JR2 25 JR2 HAG HAG H 0 1 N N N 17.153 -15.028 3.506 1.709 2.085 -0.583 HAG JR2 26 JR2 HAGA HAGA H 0 0 N N N 18.518 -15.676 4.478 1.701 0.630 -1.627 HAGA JR2 27 JR2 HNAJ HNAJ H 0 0 N N N 17.858 -10.406 6.983 -3.885 1.378 -0.219 HNAJ JR2 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 JR2 N1 C2 DOUB Y N 1 JR2 N1 C6 SING Y N 2 JR2 C2 N3 SING Y N 3 JR2 C2 NAA SING N N 4 JR2 N3 C4 DOUB Y N 5 JR2 C4 C5 SING Y N 6 JR2 C4 NAJ SING Y N 7 JR2 C5 C6 DOUB Y N 8 JR2 C5 CAC SING Y N 9 JR2 C6 NAO SING N N 10 JR2 CAB CAC DOUB Y N 11 JR2 CAB NAJ SING Y N 12 JR2 CAD CAE SING N N 13 JR2 CAD CAF SING N N 14 JR2 CAE CAG SING N N 15 JR2 CAF NAO SING N N 16 JR2 CAG NAO SING N N 17 JR2 NAA HNAA SING N N 18 JR2 NAA HNAB SING N N 19 JR2 CAB HAB SING N N 20 JR2 CAC HAC SING N N 21 JR2 CAD HAD SING N N 22 JR2 CAD HADA SING N N 23 JR2 CAE HAE SING N N 24 JR2 CAE HAEA SING N N 25 JR2 CAF HAF SING N N 26 JR2 CAF HAFA SING N N 27 JR2 CAG HAG SING N N 28 JR2 CAG HAGA SING N N 29 JR2 NAJ HNAJ 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 JR2 SMILES ACDLabs 12.01 "n1c(nc(c2ccnc12)N3CCCC3)N" JR2 InChI InChI 1.03 "InChI=1S/C10H13N5/c11-10-13-8-7(3-4-12-8)9(14-10)15-5-1-2-6-15/h3-4H,1-2,5-6H2,(H3,11,12,13,14)" JR2 InChIKey InChI 1.03 AZLCKCSXUACTMA-UHFFFAOYSA-N JR2 SMILES_CANONICAL CACTVS 3.385 "Nc1nc2[nH]ccc2c(n1)N3CCCC3" JR2 SMILES CACTVS 3.385 "Nc1nc2[nH]ccc2c(n1)N3CCCC3" JR2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c[nH]c2c1c(nc(n2)N)N3CCCC3" JR2 SMILES "OpenEye OEToolkits" 1.7.6 "c1c[nH]c2c1c(nc(n2)N)N3CCCC3" # 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 JR2 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine" JR2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JR2 "Create component" 2014-01-15 EBI JR2 "Initial release" 2015-01-21 RCSB #