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BioLiP

PDB CCD ID: 4KJ
Number of entries in BioLiP: 2
Chemical formula: C8 H16 N4 O3
InChI: 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
InChIKey: QNJBMUDCQGTHKO-SOKYQSCGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(/N=C/CC[C@@H](C(=O)O)N)\N(C)OC
OpenEye OEToolkits 1.7.6CN(C(=N)N=CCCC(C(=O)O)N)OC
CACTVS 3.370CON(C)C(=N)N=CCC[CH](N)C(O)=O
CACTVS 3.370CON(C)C(=N)N=CCC[C@H](N)C(O)=O
ACDLabs 12.01O=C(O)C(N)CC/C=N/C(=[N@H])N(OC)C
Name:(5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norvaline
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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