BioLiP

PDB

BioLiP

PDB CCD ID:

LKV

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CC(C)[C@H](N1Cc2ccccc2C1=O)C(=O)N[C@@H](C)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)C(C(=O)NC(C)C(=O)O)N1Cc2ccccc2C1=O
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O
CACTVS 3.385	CC(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, Lydia 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).