BioLiP

PDB

BioLiP

PDB CCD ID:

HXP

Number of entries in BioLiP:

Chemical formula:

C16 H14 O5

InChI:

InChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)

InChIKey:

PFQGLFBMMPZYEU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2c(cc1O)Oc3cc(ccc3C2CCC(=O)O)O
CACTVS 3.341	OC(=O)CC[CH]1c2ccc(O)cc2Oc3cc(O)ccc13
ACDLabs 10.04	O=C(O)CCC2c3c(Oc1c2ccc(O)c1)cc(O)cc3
CACTVS 3.341	OC(=O)CC[C@H]1c2ccc(O)cc2Oc3cc(O)ccc13

Name:

3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID

DrugBank:

DB01644

ZINC:

ZINC000031977026

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).