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BioLiP

PDB CCD ID: LKV
Number of entries in BioLiP: 5
Chemical formula: C16 H20 N2 O4
InChI: InChI=1S/C16H20N2O4/c1-9(2)13(14(19)17-10(3)16(21)22)18-8-11-6-4-5-7-12(11)15(18)20/h4-7,9-10,13H,8H2,1-3H3,(H,17,19)(H,21,22)/t10-,13-/m0/s1
InChIKey: ZLJCDMXBPPBVSF-GWCFXTLKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C@H](N1Cc2ccccc2C1=O)C(=O)N[C@@H](C)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NC(C)C(=O)O)N1Cc2ccccc2C1=O
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O
CACTVS 3.385CC(C)[CH](N1Cc2ccccc2C1=O)C(=O)N[CH](C)C(O)=O
Name:(2~{S})-2-[[(2~{S})-3-methyl-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)butanoyl]amino]propanoic 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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