data_4KJ # _chem_comp.id 4KJ _chem_comp.name "(5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norvaline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-13 _chem_comp.pdbx_modified_date 2013-05-10 _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 216.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4KJ _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 4FVZ _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 4KJ OD2 OD2 O 0 1 N N N 9.315 -3.909 25.624 -4.432 -1.925 -0.535 OD2 4KJ 1 4KJ C C C 0 1 N N N 9.098 -3.119 24.697 -4.419 -0.687 -0.017 C 4KJ 2 4KJ OD1 OD1 O 0 1 N N N 8.797 -3.582 23.583 -5.232 -0.374 0.820 OD1 4KJ 3 4KJ CA CA C 0 1 N N S 9.207 -1.617 24.936 -3.389 0.312 -0.477 CA 4KJ 4 4KJ N N N 0 1 N N N 9.684 -1.384 26.293 -3.847 1.671 -0.158 N 4KJ 5 4KJ CB CB C 0 1 N N N 10.190 -1.005 23.914 -2.061 0.041 0.234 CB 4KJ 6 4KJ CG CG C 0 1 N N N 10.408 0.502 24.059 -0.984 0.973 -0.324 CG 4KJ 7 4KJ CD CD C 0 1 N N N 11.787 0.843 23.515 0.323 0.706 0.376 CD 4KJ 8 4KJ NE NE N 0 1 N N N 12.909 0.168 23.952 1.380 0.420 -0.313 NE 4KJ 9 4KJ CZ CZ C 0 1 N N N 14.116 0.249 23.363 2.586 0.278 0.313 CZ 4KJ 10 4KJ NH1 NH1 N 0 1 N N N 15.055 -0.594 23.828 2.655 0.325 1.614 NH1 4KJ 11 4KJ NH2 NH2 N 0 1 N N N 14.411 1.137 22.380 3.731 0.086 -0.432 NH2 4KJ 12 4KJ C2 C2 C 0 1 N N N 15.634 1.035 21.617 3.653 0.034 -1.894 C2 4KJ 13 4KJ OH OH O 0 1 N N N 13.546 2.303 22.063 4.981 -0.061 0.217 OH 4KJ 14 4KJ C1 C1 C 0 1 N N N 13.193 2.415 20.653 5.313 -1.413 0.539 C1 4KJ 15 4KJ H1 H1 H 0 1 N N N 9.209 -4.800 25.312 -5.111 -2.530 -0.209 H1 4KJ 16 4KJ H2 H2 H 0 1 N N N 8.217 -1.157 24.799 -3.249 0.220 -1.555 H2 4KJ 17 4KJ H3 H3 H 0 1 N N N 9.041 -1.784 26.946 -3.984 1.782 0.836 H3 4KJ 18 4KJ H4 H4 H 0 1 N N N 10.582 -1.808 26.408 -3.204 2.362 -0.514 H4 4KJ 19 4KJ H6 H6 H 0 1 N N N 9.799 -1.199 22.904 -2.179 0.220 1.303 H6 4KJ 20 4KJ H7 H7 H 0 1 N N N 11.163 -1.505 24.033 -1.766 -0.996 0.069 H7 4KJ 21 4KJ H8 H8 H 0 1 N N N 10.347 0.786 25.120 -0.867 0.794 -1.393 H8 4KJ 22 4KJ H9 H9 H 0 1 N N N 9.639 1.045 23.489 -1.279 2.009 -0.160 H9 4KJ 23 4KJ H10 H10 H 0 1 N N N 11.890 1.624 22.776 0.378 0.753 1.454 H10 4KJ 24 4KJ H11 H11 H 0 1 N N N 14.706 -1.173 24.565 1.843 0.382 2.141 H11 4KJ 25 4KJ H12 H12 H 0 1 N N N 16.191 0.141 21.934 3.776 1.038 -2.300 H12 4KJ 26 4KJ H13 H13 H 0 1 N N N 15.393 0.957 20.547 4.443 -0.612 -2.277 H13 4KJ 27 4KJ H14 H14 H 0 1 N N N 16.249 1.930 21.790 2.683 -0.362 -2.192 H14 4KJ 28 4KJ H15 H15 H 0 1 N N N 12.555 3.299 20.503 4.555 -1.825 1.204 H15 4KJ 29 4KJ H16 H16 H 0 1 N N N 14.109 2.518 20.053 5.354 -2.005 -0.376 H16 4KJ 30 4KJ H17 H17 H 0 1 N N N 12.649 1.512 20.339 6.284 -1.441 1.033 H17 4KJ 31 # 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 4KJ C1 OH SING N N 1 4KJ C2 NH2 SING N N 2 4KJ OH NH2 SING N N 3 4KJ NH2 CZ SING N N 4 4KJ CZ NH1 DOUB N N 5 4KJ CZ NE SING N N 6 4KJ CD NE DOUB N N 7 4KJ CD CG SING N N 8 4KJ OD1 C DOUB N N 9 4KJ CB CG SING N N 10 4KJ CB CA SING N N 11 4KJ C CA SING N N 12 4KJ C OD2 SING N N 13 4KJ CA N SING N N 14 4KJ OD2 H1 SING N N 15 4KJ CA H2 SING N N 16 4KJ N H3 SING N N 17 4KJ N H4 SING N N 18 4KJ CB H6 SING N N 19 4KJ CB H7 SING N N 20 4KJ CG H8 SING N N 21 4KJ CG H9 SING N N 22 4KJ CD H10 SING N N 23 4KJ NH1 H11 SING N N 24 4KJ C2 H12 SING N N 25 4KJ C2 H13 SING N N 26 4KJ C2 H14 SING N N 27 4KJ C1 H15 SING N N 28 4KJ C1 H16 SING N N 29 4KJ C1 H17 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 4KJ SMILES ACDLabs 12.01 "O=C(O)C(N)CC/C=N/C(=[N@H])N(OC)C" 4KJ InChI InChI 1.03 "InChI=1S/C8H16N4O3/c1-12(15-2)8(10)11-5-3-4-6(9)7(13)14/h5-6,10H,3-4,9H2,1-2H3,(H,13,14)/b10-8-,11-5+/t6-/m0/s1" 4KJ InChIKey InChI 1.03 QNJBMUDCQGTHKO-SOKYQSCGSA-N 4KJ SMILES_CANONICAL CACTVS 3.370 "CON(C)C(=N)N=CCC[C@H](N)C(O)=O" 4KJ SMILES CACTVS 3.370 "CON(C)C(=N)N=CCC[CH](N)C(O)=O" 4KJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/N=C/CC[C@@H](C(=O)O)N)\N(C)OC" 4KJ SMILES "OpenEye OEToolkits" 1.7.6 "CN(C(=N)N=CCCC(C(=O)O)N)OC" # 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 4KJ "SYSTEMATIC NAME" ACDLabs 12.01 "(5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norvaline" 4KJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,5E)-2-azanyl-5-(N-methoxy-N-methyl-carbamimidoyl)imino-pentanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4KJ "Create component" 2012-07-13 RCSB 4KJ "Initial release" 2013-05-15 RCSB #