BioLiP

PDB

BioLiP

PDB CCD ID:

LL6

Number of entries in BioLiP:

Chemical formula:

C20 H20 N2 O4

InChI:

InChI=1S/C20H20N2O4/c1-13(20(25)26)21-18(23)17(11-14-7-3-2-4-8-14)22-12-15-9-5-6-10-16(15)19(22)24/h2-10,13,17H,11-12H2,1H3,(H,21,23)(H,25,26)/t13-,17-/m0/s1

InChIKey:

UFEBTJRSHCOXAH-GUYCJALGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(=O)O)NC(=O)C(Cc1ccccc1)N2Cc3ccccc3C2=O
CACTVS 3.385	C[C@H](NC(=O)[C@H](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)N2Cc3ccccc3C2=O
CACTVS 3.385	C[CH](NC(=O)[CH](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O

Name:

(2~{S})-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]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).