BioLiP

PDB

BioLiP

PDB CCD ID:

DHC

Number of entries in BioLiP:

Chemical formula:

C9 H8 O4

InChI:

InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

InChIKey:

QAIPRVGONGVQAS-DUXPYHPUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c(cc1C=CC(=O)O)O)O
ACDLabs 10.04	O=C(O)\C=C\c1cc(O)c(O)cc1
CACTVS 3.341	OC(=O)C=Cc1ccc(O)c(O)c1
OpenEye OEToolkits 1.5.0	c1cc(c(cc1\C=C\C(=O)O)O)O
CACTVS 3.341	OC(=O)\C=C\c1ccc(O)c(O)c1

Name:

CAFFEIC ACID;
3,4-DIHYDROXYCINNAMIC ACID

ChEMBL:

CHEMBL145

DrugBank:

DB01880

ZINC:

ZINC000000058172

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).