BioLiP

PDB

BioLiP

PDB CCD ID:

PRE

Number of entries in BioLiP:

Chemical formula:

C10 H10 O6

InChI:

InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+

InChIKey:

FPWMCUPFBRFMLH-XGAOUMNUSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(C(=O)O)CC1(C=CC(O)C=C1)C(=O)O
OpenEye OEToolkits 1.5.0	C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O
CACTVS 3.341	O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O
CACTVS 3.341	O[CH]1C=C[C](CC(=O)C(O)=O)(C=C1)C(O)=O

Name:

PREPHENIC ACID

DrugBank:

DB08427

ZINC:

ZINC000100036740

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).