BioLiP

PDB

BioLiP

PDB CCD ID:

QVN

Number of entries in BioLiP:

Chemical formula:

C14 H16 O5

InChI:

InChI=1S/C14H16O5/c15-12(14(18)19)9-11(13(16)17)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,16,17)(H,18,19)/t11-/m0/s1

InChIKey:

JBXWROHAFLSAHP-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@@H](CCCc1ccccc1)CC(=O)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCC[C@@H](CC(=O)C(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCCC(CC(=O)C(=O)O)C(=O)O
CACTVS 3.385	OC(=O)[CH](CCCc1ccccc1)CC(=O)C(O)=O

Name:

3-(3-phenylpropyl)-2-oxoglutarate;
(4~{S})-2-oxidanylidene-4-(3-phenylpropyl)pentanedioic 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).