data_NIQ # _chem_comp.id NIQ _chem_comp.name "6-amino-1-butyl-5-(cyclopentylamino)pyrimidine-2,4(1H,3H)-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-18 _chem_comp.pdbx_modified_date 2014-09-05 _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 266.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NIQ _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 4B2X _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 NIQ NAM NAM N 0 1 N N N 23.828 21.954 59.096 1.691 -0.930 -0.175 NAM NIQ 1 NIQ CAL CAL C 0 1 N N N 22.557 22.072 58.754 0.586 -0.047 -0.143 CAL NIQ 2 NIQ CAH CAH C 0 1 N N N 21.957 23.327 58.849 -0.658 -0.477 -0.517 CAH NIQ 3 NIQ NAI NAI N 0 1 N N N 22.744 24.336 59.244 -0.849 -1.775 -0.930 NAI NIQ 4 NIQ CAK CAK C 0 1 N N N 21.857 20.950 58.371 0.749 1.285 0.280 CAK NIQ 5 NIQ OAQ OAQ O 0 1 N N N 22.414 19.851 58.322 1.848 1.690 0.623 OAQ NIQ 6 NIQ NAJ NAJ N 0 1 N N N 20.500 21.139 58.048 -0.315 2.110 0.304 NAJ NIQ 7 NIQ CAF CAF C 0 1 N N N 19.925 22.429 58.147 -1.531 1.673 -0.072 CAF NIQ 8 NIQ OAE OAE O 0 1 N N N 18.738 22.565 57.853 -2.477 2.435 -0.043 OAE NIQ 9 NIQ NAG NAG N 0 1 N N N 20.657 23.498 58.539 -1.716 0.402 -0.476 NAG NIQ 10 NIQ CAD CAD C 0 1 N N N 20.057 24.849 58.629 -3.052 -0.047 -0.876 CAD NIQ 11 NIQ CAC CAC C 0 1 N N N 20.291 25.454 57.262 -3.791 -0.597 0.346 CAC NIQ 12 NIQ CAB CAB C 0 1 N N N 19.502 26.745 57.203 -5.186 -1.066 -0.071 CAB NIQ 13 NIQ CAA CAA C 0 1 N N N 20.130 27.528 56.043 -5.926 -1.616 1.151 CAA NIQ 14 NIQ CAO CAO C 0 1 N N N 26.226 21.154 58.911 3.900 -1.720 0.631 CAO NIQ 15 NIQ CAP CAP C 0 1 N N N 26.941 21.357 57.660 5.330 -1.146 0.570 CAP NIQ 16 NIQ CAS CAS C 0 1 N N N 26.273 20.307 56.854 5.257 0.127 -0.291 CAS NIQ 17 NIQ CAR CAR C 0 1 N N N 24.911 21.014 56.985 3.784 0.282 -0.724 CAR NIQ 18 NIQ CAN CAN C 0 1 N N N 25.068 21.881 58.280 2.989 -0.499 0.351 CAN NIQ 19 NIQ HAN HAN H 0 1 N N N 25.384 22.894 57.991 2.859 0.101 1.252 HAN NIQ 20 NIQ HAI1 HAI1 H 0 0 N N N 22.212 25.182 59.276 -0.100 -2.391 -0.957 HAI1 NIQ 21 NIQ HAI2 HAI2 H 0 0 N N N 23.109 24.138 60.154 -1.732 -2.075 -1.194 HAI2 NIQ 22 NIQ HAJ HAJ H 0 1 N N N 19.943 20.364 57.749 -0.205 3.029 0.596 HAJ NIQ 23 NIQ HAD1 HAD1 H 0 0 N N N 18.981 24.784 58.847 -3.609 0.793 -1.290 HAD1 NIQ 24 NIQ HAD2 HAD2 H 0 0 N N N 20.554 25.445 59.409 -2.962 -0.830 -1.628 HAD2 NIQ 25 NIQ HAC1 HAC1 H 0 0 N N N 21.362 25.660 57.119 -3.234 -1.437 0.760 HAC1 NIQ 26 NIQ HAC2 HAC2 H 0 0 N N N 19.943 24.763 56.480 -3.881 0.186 1.099 HAC2 NIQ 27 NIQ HAB1 HAB1 H 0 0 N N N 18.439 26.542 57.005 -5.744 -0.226 -0.485 HAB1 NIQ 28 NIQ HAB2 HAB2 H 0 0 N N N 19.599 27.303 58.146 -5.096 -1.849 -0.824 HAB2 NIQ 29 NIQ HAA1 HAA1 H 0 0 N N N 19.612 28.491 55.927 -6.920 -1.951 0.854 HAA1 NIQ 30 NIQ HAA2 HAA2 H 0 0 N N N 21.194 27.707 56.256 -5.368 -2.456 1.565 HAA2 NIQ 31 NIQ HAA3 HAA3 H 0 0 N N N 20.035 26.947 55.114 -6.016 -0.833 1.904 HAA3 NIQ 32 NIQ HAO1 HAO1 H 0 0 N N N 26.027 20.102 59.162 3.762 -2.483 -0.135 HAO1 NIQ 33 NIQ HAO2 HAO2 H 0 0 N N N 26.668 21.661 59.781 3.695 -2.130 1.620 HAO2 NIQ 34 NIQ HAP1 HAP1 H 0 0 N N N 26.777 22.363 57.247 5.676 -0.898 1.574 HAP1 NIQ 35 NIQ HAP2 HAP2 H 0 0 N N N 28.021 21.175 57.765 6.004 -1.870 0.111 HAP2 NIQ 36 NIQ HAS1 HAS1 H 0 0 N N N 26.641 20.242 55.819 5.567 0.992 0.294 HAS1 NIQ 37 NIQ HAS2 HAS2 H 0 0 N N N 26.300 19.309 57.316 5.895 0.021 -1.169 HAS2 NIQ 38 NIQ HAR1 HAR1 H 0 0 N N N 24.712 21.649 56.109 3.496 1.333 -0.724 HAR1 NIQ 39 NIQ HAR2 HAR2 H 0 0 N N N 24.098 20.282 57.099 3.628 -0.157 -1.709 HAR2 NIQ 40 NIQ HNAM HNAM H 0 0 N N N 23.985 22.739 59.695 1.588 -1.822 -0.541 HNAM NIQ 41 # 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 NIQ NAM CAL SING N N 1 NIQ NAM CAN SING N N 2 NIQ CAL CAH DOUB N N 3 NIQ CAL CAK SING N N 4 NIQ CAH NAI SING N N 5 NIQ CAH NAG SING N N 6 NIQ CAK OAQ DOUB N N 7 NIQ CAK NAJ SING N N 8 NIQ NAJ CAF SING N N 9 NIQ CAF OAE DOUB N N 10 NIQ CAF NAG SING N N 11 NIQ NAG CAD SING N N 12 NIQ CAD CAC SING N N 13 NIQ CAC CAB SING N N 14 NIQ CAB CAA SING N N 15 NIQ CAO CAP SING N N 16 NIQ CAO CAN SING N N 17 NIQ CAP CAS SING N N 18 NIQ CAS CAR SING N N 19 NIQ CAR CAN SING N N 20 NIQ CAN HAN SING N N 21 NIQ NAI HAI1 SING N N 22 NIQ NAI HAI2 SING N N 23 NIQ NAJ HAJ SING N N 24 NIQ CAD HAD1 SING N N 25 NIQ CAD HAD2 SING N N 26 NIQ CAC HAC1 SING N N 27 NIQ CAC HAC2 SING N N 28 NIQ CAB HAB1 SING N N 29 NIQ CAB HAB2 SING N N 30 NIQ CAA HAA1 SING N N 31 NIQ CAA HAA2 SING N N 32 NIQ CAA HAA3 SING N N 33 NIQ CAO HAO1 SING N N 34 NIQ CAO HAO2 SING N N 35 NIQ CAP HAP1 SING N N 36 NIQ CAP HAP2 SING N N 37 NIQ CAS HAS1 SING N N 38 NIQ CAS HAS2 SING N N 39 NIQ CAR HAR1 SING N N 40 NIQ CAR HAR2 SING N N 41 NIQ NAM HNAM SING N N 42 # 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 NIQ SMILES ACDLabs 12.01 "O=C1C(=C(N)N(C(=O)N1)CCCC)NC2CCCC2" NIQ InChI InChI 1.03 "InChI=1S/C13H22N4O2/c1-2-3-8-17-11(14)10(12(18)16-13(17)19)15-9-6-4-5-7-9/h9,15H,2-8,14H2,1H3,(H,16,18,19)" NIQ InChIKey InChI 1.03 QSWLLYQXNWLJDT-UHFFFAOYSA-N NIQ SMILES_CANONICAL CACTVS 3.385 "CCCCN1C(=O)NC(=O)C(=C1N)NC2CCCC2" NIQ SMILES CACTVS 3.385 "CCCCN1C(=O)NC(=O)C(=C1N)NC2CCCC2" NIQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCN1C(=C(C(=O)NC1=O)NC2CCCC2)N" NIQ SMILES "OpenEye OEToolkits" 1.9.2 "CCCCN1C(=C(C(=O)NC1=O)NC2CCCC2)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 NIQ "SYSTEMATIC NAME" ACDLabs 12.01 "6-amino-1-butyl-5-(cyclopentylamino)pyrimidine-2,4(1H,3H)-dione" NIQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-azanyl-1-butyl-5-(cyclopentylamino)pyrimidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NIQ "Create component" 2012-07-18 EBI NIQ "Initial release" 2012-10-26 RCSB NIQ "Modify descriptor" 2014-09-05 RCSB #