data_GJD # _chem_comp.id GJD _chem_comp.name "4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-23 _chem_comp.pdbx_modified_date 2018-10-12 _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 278.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GJD _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 6DI1 _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 GJD C2 C1 C 0 1 Y N N -14.732 -6.710 -1.798 -0.862 0.821 0.438 C2 GJD 1 GJD C4 C2 C 0 1 Y N N -16.130 -5.714 -0.240 -3.097 0.793 -0.129 C4 GJD 2 GJD C5 C3 C 0 1 Y N N -16.995 -5.450 -1.290 -3.110 -0.605 0.070 C5 GJD 3 GJD C6 C4 C 0 1 Y N N -16.624 -5.810 -2.595 -1.918 -1.229 0.454 C6 GJD 4 GJD CAT C5 C 0 1 N N N -11.895 -13.421 -0.306 5.742 -2.506 -0.362 CAT GJD 5 GJD CAS C6 C 0 1 N N N -11.860 -12.336 -1.235 4.800 -1.567 -1.117 CAS GJD 6 GJD CAQ C7 C 0 1 N N N -11.455 -10.966 -1.091 4.173 -0.598 -0.148 CAQ GJD 7 GJD OAR O1 O 0 1 N N N -10.442 -10.712 -0.382 4.452 -0.653 1.031 OAR GJD 8 GJD NAN N1 N 0 1 N N N -12.048 -10.006 -1.814 3.302 0.330 -0.591 NAN GJD 9 GJD CAL C8 C 0 1 N N S -11.588 -8.606 -1.784 2.693 1.272 0.351 CAL GJD 10 GJD CAM C9 C 0 1 N N N -12.629 -7.721 -1.013 1.426 0.659 0.976 CAM GJD 11 GJD CAK C10 C 0 1 N N N -11.634 -8.063 -3.243 2.203 2.536 -0.394 CAK GJD 12 GJD CAJ C11 C 0 1 N N N -13.164 -7.758 -3.479 0.699 2.243 -0.621 CAJ GJD 13 GJD NAI N2 N 0 1 N N N -13.603 -7.346 -2.071 0.296 1.546 0.627 NAI GJD 14 GJD N3 N3 N 0 1 Y N N -14.940 -6.348 -0.532 -1.963 1.456 0.064 N3 GJD 15 GJD NAH N4 N 0 1 N N N -16.373 -5.447 1.032 -4.241 1.457 -0.518 NAH GJD 16 GJD N1 N5 N 0 1 Y N N -15.442 -6.436 -2.800 -0.836 -0.493 0.629 N1 GJD 17 GJD CAG C12 C 0 1 N N N -18.344 -4.747 -1.104 -4.342 -1.386 -0.131 CAG GJD 18 GJD OAO O2 O 0 1 N N N -18.469 -4.145 -0.058 -5.341 -0.845 -0.566 OAO GJD 19 GJD NAP N6 N 0 1 N N N -19.202 -4.840 -2.083 -4.362 -2.700 0.166 NAP GJD 20 GJD H1 H1 H 0 1 N N N -17.276 -5.589 -3.427 -1.885 -2.297 0.610 H1 GJD 21 GJD H2 H2 H 0 1 N N N -12.273 -14.323 -0.809 5.179 -3.058 0.391 H2 GJD 22 GJD H3 H3 H 0 1 N N N -10.880 -13.611 0.074 6.195 -3.207 -1.062 H3 GJD 23 GJD H4 H4 H 0 1 N N N -12.558 -13.164 0.533 6.523 -1.922 0.125 H4 GJD 24 GJD H5 H5 H 0 1 N N N -12.899 -12.264 -1.589 5.363 -1.015 -1.870 H5 GJD 25 GJD H6 H6 H 0 1 N N N -11.221 -12.711 -2.048 4.018 -2.150 -1.604 H6 GJD 26 GJD H7 H7 H 0 1 N N N -12.827 -10.247 -2.392 3.079 0.375 -1.534 H7 GJD 27 GJD H8 H8 H 0 1 N N N -10.582 -8.502 -1.351 3.406 1.543 1.129 H8 GJD 28 GJD H9 H9 H 0 1 N N N -12.148 -6.829 -0.585 1.256 -0.338 0.568 H9 GJD 29 GJD H10 H10 H 0 1 N N N -13.118 -8.294 -0.212 1.537 0.602 2.059 H10 GJD 30 GJD H11 H11 H 0 1 N N N -11.270 -8.819 -3.955 2.335 3.423 0.224 H11 GJD 31 GJD H12 H12 H 0 1 N N N -11.032 -7.148 -3.340 2.724 2.649 -1.345 H12 GJD 32 GJD H13 H13 H 0 1 N N N -13.306 -6.941 -4.201 0.140 3.171 -0.741 H13 GJD 33 GJD H14 H14 H 0 1 N N N -13.705 -8.651 -3.825 0.559 1.594 -1.486 H14 GJD 34 GJD H15 H15 H 0 1 N N N -15.610 -5.769 1.592 -5.043 0.956 -0.735 H15 GJD 35 GJD H16 H16 H 0 1 N N N -16.481 -4.460 1.151 -4.243 2.425 -0.576 H16 GJD 36 GJD H17 H17 H 0 1 N N N -20.087 -4.379 -2.018 -3.566 -3.132 0.512 H17 GJD 37 GJD H18 H18 H 0 1 N N N -18.974 -5.372 -2.898 -5.174 -3.215 0.033 H18 GJD 38 # 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 GJD CAJ CAK SING N N 1 GJD CAJ NAI SING N N 2 GJD CAK CAL SING N N 3 GJD N1 C6 DOUB Y N 4 GJD N1 C2 SING Y N 5 GJD C6 C5 SING Y N 6 GJD NAP CAG SING N N 7 GJD NAI C2 SING N N 8 GJD NAI CAM SING N N 9 GJD NAN CAL SING N N 10 GJD NAN CAQ SING N N 11 GJD C2 N3 DOUB Y N 12 GJD CAL CAM SING N N 13 GJD C5 CAG SING N N 14 GJD C5 C4 DOUB Y N 15 GJD CAS CAQ SING N N 16 GJD CAS CAT SING N N 17 GJD CAG OAO DOUB N N 18 GJD CAQ OAR DOUB N N 19 GJD N3 C4 SING Y N 20 GJD C4 NAH SING N N 21 GJD C6 H1 SING N N 22 GJD CAT H2 SING N N 23 GJD CAT H3 SING N N 24 GJD CAT H4 SING N N 25 GJD CAS H5 SING N N 26 GJD CAS H6 SING N N 27 GJD NAN H7 SING N N 28 GJD CAL H8 SING N N 29 GJD CAM H9 SING N N 30 GJD CAM H10 SING N N 31 GJD CAK H11 SING N N 32 GJD CAK H12 SING N N 33 GJD CAJ H13 SING N N 34 GJD CAJ H14 SING N N 35 GJD NAH H15 SING N N 36 GJD NAH H16 SING N N 37 GJD NAP H17 SING N N 38 GJD NAP H18 SING N N 39 # 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 GJD SMILES ACDLabs 12.01 "c1(nc(N)c(C(=O)N)cn1)N2CC(NC(CC)=O)CC2" GJD InChI InChI 1.03 "InChI=1S/C12H18N6O2/c1-2-9(19)16-7-3-4-18(6-7)12-15-5-8(11(14)20)10(13)17-12/h5,7H,2-4,6H2,1H3,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/m0/s1" GJD InChIKey InChI 1.03 RFNYKYSEMVFRHS-ZETCQYMHSA-N GJD SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N[C@H]1CCN(C1)c2ncc(C(N)=O)c(N)n2" GJD SMILES CACTVS 3.385 "CCC(=O)N[CH]1CCN(C1)c2ncc(C(N)=O)c(N)n2" GJD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N[C@H]1CCN(C1)c2ncc(c(n2)N)C(=O)N" GJD SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)NC1CCN(C1)c2ncc(c(n2)N)C(=O)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 GJD "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide" GJD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-azanyl-2-[(3~{S})-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GJD "Create component" 2018-05-23 RCSB GJD "Initial release" 2018-10-17 RCSB #