data_942 # _chem_comp.id 942 _chem_comp.name "N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-27 _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 316.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 942 _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 4B42 _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 942 CAW CAW C 0 1 N N N 20.164 27.010 56.071 5.647 1.158 1.858 CAW 942 1 942 CAX CAX C 0 1 N N N 19.861 26.861 57.547 4.587 1.559 0.830 CAX 942 2 942 CAV CAV C 0 1 N N N 19.480 25.362 57.870 3.544 0.445 0.713 CAV 942 3 942 CAU CAU C 0 1 N N N 20.441 24.890 58.940 2.484 0.845 -0.315 CAU 942 4 942 NAQ NAQ N 0 1 N N N 20.813 23.405 59.009 1.486 -0.222 -0.427 NAQ 942 5 942 CAR CAR C 0 1 N N N 22.029 23.115 59.610 0.376 -0.208 0.385 CAR 942 6 942 NAS NAS N 0 1 N N N 22.898 24.031 60.073 0.197 0.801 1.301 NAS 942 7 942 CAP CAP C 0 1 N N N 20.063 22.375 58.550 1.658 -1.206 -1.328 CAP 942 8 942 OAO OAO O 0 1 N N N 18.961 22.569 58.026 2.644 -1.197 -2.040 OAO 942 9 942 NAG NAG N 0 1 N N N 20.510 21.045 58.693 0.760 -2.199 -1.456 NAG 942 10 942 CAH CAH C 0 1 N N N 21.755 20.764 59.298 -0.342 -2.235 -0.681 CAH 942 11 942 OAA OAA O 0 1 N N N 22.179 19.619 59.394 -1.149 -3.141 -0.805 OAA 942 12 942 CAI CAI C 0 1 N N N 22.507 21.830 59.738 -0.557 -1.218 0.268 CAI 942 13 942 NAJ NAJ N 0 1 N N N 23.666 21.659 60.361 -1.705 -1.233 1.087 NAJ 942 14 942 CAB CAB C 0 1 N N N 23.690 21.639 61.842 -1.903 -2.318 2.051 CAB 942 15 942 OAT OAT O 0 1 N N N 25.816 21.345 60.534 -3.647 -0.301 1.631 OAT 942 16 942 CAE CAE C 0 1 Y N N 26.163 20.372 56.636 -1.366 1.800 -1.905 CAE 942 17 942 CAD CAD C 0 1 Y N N 25.514 21.151 55.699 -1.916 3.036 -1.617 CAD 942 18 942 CAL CAL C 0 1 Y N N 24.590 22.071 56.140 -2.695 3.207 -0.486 CAL 942 19 942 CAM CAM C 0 1 Y N N 24.325 22.211 57.499 -2.927 2.145 0.362 CAM 942 20 942 CAK CAK C 0 1 N N N 24.832 21.502 59.803 -2.620 -0.249 0.982 CAK 942 21 942 CAN CAN C 0 1 Y N N 24.973 21.426 58.423 -2.375 0.895 0.077 CAN 942 22 942 CAF CAF C 0 1 Y N N 25.886 20.516 57.969 -1.595 0.728 -1.068 CAF 942 23 942 HAW1 HAW1 H 0 0 N N N 20.428 28.056 55.854 6.390 1.952 1.942 HAW1 942 24 942 HAW2 HAW2 H 0 0 N N N 21.006 26.356 55.802 5.173 1.000 2.827 HAW2 942 25 942 HAW3 HAW3 H 0 0 N N N 19.278 26.727 55.484 6.134 0.238 1.537 HAW3 942 26 942 HAX1 HAX1 H 0 0 N N N 20.748 27.146 58.132 4.099 2.480 1.151 HAX1 942 27 942 HAX2 HAX2 H 0 0 N N N 19.019 27.517 57.814 5.061 1.717 -0.138 HAX2 942 28 942 HAV1 HAV1 H 0 0 N N N 18.445 25.305 58.238 4.032 -0.476 0.392 HAV1 942 29 942 HAV2 HAV2 H 0 0 N N N 19.583 24.742 56.967 3.070 0.287 1.681 HAV2 942 30 942 HAU1 HAU1 H 0 0 N N N 21.378 25.450 58.800 1.997 1.766 0.006 HAU1 942 31 942 HAU2 HAU2 H 0 0 N N N 19.997 25.155 59.911 2.958 1.003 -1.283 HAU2 942 32 942 HAS1 HAS1 H 0 0 N N N 23.696 23.569 60.459 0.799 1.562 1.308 HAS1 942 33 942 HAS2 HAS2 H 0 0 N N N 23.188 24.625 59.322 -0.530 0.751 1.941 HAS2 942 34 942 HAG HAG H 0 1 N N N 19.940 20.293 58.363 0.907 -2.897 -2.113 HAG 942 35 942 HAB1 HAB1 H 0 0 N N N 24.722 21.489 62.191 -1.494 -2.023 3.018 HAB1 942 36 942 HAB2 HAB2 H 0 0 N N N 23.308 22.596 62.228 -2.969 -2.521 2.155 HAB2 942 37 942 HAB3 HAB3 H 0 0 N N N 23.057 20.817 62.208 -1.394 -3.215 1.699 HAB3 942 38 942 HAL HAL H 0 1 N N N 24.066 22.689 55.426 -3.121 4.175 -0.266 HAL 942 39 942 HAM HAM H 0 1 N N N 23.604 22.943 57.831 -3.534 2.280 1.245 HAM 942 40 942 HAD HAD H 0 1 N N N 25.726 21.041 54.646 -1.737 3.872 -2.277 HAD 942 41 942 HAF HAF H 0 1 N N N 26.404 19.892 58.683 -1.166 -0.237 -1.294 HAF 942 42 942 HAE HAE H 0 1 N N N 26.894 19.644 56.315 -0.760 1.673 -2.790 HAE 942 43 # 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 942 CAW CAX SING N N 1 942 CAX CAV SING N N 2 942 CAV CAU SING N N 3 942 CAU NAQ SING N N 4 942 NAQ CAR SING N N 5 942 NAQ CAP SING N N 6 942 CAR NAS SING N N 7 942 CAR CAI DOUB N N 8 942 CAP OAO DOUB N N 9 942 CAP NAG SING N N 10 942 NAG CAH SING N N 11 942 CAH OAA DOUB N N 12 942 CAH CAI SING N N 13 942 CAI NAJ SING N N 14 942 NAJ CAB SING N N 15 942 NAJ CAK SING N N 16 942 CAL CAM SING Y N 17 942 CAL CAD DOUB Y N 18 942 CAM CAN DOUB Y N 19 942 CAN CAF SING Y N 20 942 CAN CAK SING N N 21 942 CAF CAE DOUB Y N 22 942 CAE CAD SING Y N 23 942 CAK OAT DOUB N N 24 942 CAW HAW1 SING N N 25 942 CAW HAW2 SING N N 26 942 CAW HAW3 SING N N 27 942 CAX HAX1 SING N N 28 942 CAX HAX2 SING N N 29 942 CAV HAV1 SING N N 30 942 CAV HAV2 SING N N 31 942 CAU HAU1 SING N N 32 942 CAU HAU2 SING N N 33 942 NAS HAS1 SING N N 34 942 NAS HAS2 SING N N 35 942 NAG HAG SING N N 36 942 CAB HAB1 SING N N 37 942 CAB HAB2 SING N N 38 942 CAB HAB3 SING N N 39 942 CAL HAL SING N N 40 942 CAM HAM SING N N 41 942 CAD HAD SING N N 42 942 CAF HAF SING N N 43 942 CAE HAE SING N N 44 # 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 942 SMILES ACDLabs 12.01 "O=C(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)CCCC)C" 942 InChI InChI 1.03 "InChI=1S/C16H20N4O3/c1-3-4-10-20-13(17)12(14(21)18-16(20)23)19(2)15(22)11-8-6-5-7-9-11/h5-9H,3-4,10,17H2,1-2H3,(H,18,21,23)" 942 InChIKey InChI 1.03 DXPUKFZNLUENQV-UHFFFAOYSA-N 942 SMILES_CANONICAL CACTVS 3.385 "CCCCN1C(=O)NC(=O)C(=C1N)N(C)C(=O)c2ccccc2" 942 SMILES CACTVS 3.385 "CCCCN1C(=O)NC(=O)C(=C1N)N(C)C(=O)c2ccccc2" 942 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCN1C(=C(C(=O)NC1=O)N(C)C(=O)c2ccccc2)N" 942 SMILES "OpenEye OEToolkits" 1.9.2 "CCCCN1C(=C(C(=O)NC1=O)N(C)C(=O)c2ccccc2)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 942 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzamide" 942 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 942 "Create component" 2012-07-27 EBI 942 "Initial release" 2012-10-26 RCSB 942 "Modify descriptor" 2014-09-05 RCSB #