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BioLiP

PDB CCD ID: JMO
Number of entries in BioLiP: 0
Chemical formula: C9 H14 N2 O4
InChI: InChI=1S/C9H14N2O4/c1-6(11-2)9(14)15-7(8(12)13)4-3-5-10/h6-7,11H,3-4H2,1-2H3,(H,12,13)/t6-,7+/m0/s1
InChIKey: DHDJOACTYANFTO-NKWVEPMBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(=O)OC(CCC#N)C(=O)O)NC
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)O[C@H](CCC#N)C(=O)O)NC
CACTVS 3.385CN[C@@H](C)C(=O)O[C@H](CCC#N)C(O)=O
CACTVS 3.385CN[CH](C)C(=O)O[CH](CCC#N)C(O)=O
Name:(2R)-4-cyano-2-[(2~{S})-2-(methylamino)propanoyl]oxy-butanoic acid
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).
  • 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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