BioLiP

PDB

BioLiP

PDB CCD ID:

HFL

Number of entries in BioLiP:

Chemical formula:

C10 H12 O5

InChI:

InChI=1S/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+

InChIKey:

QQVLKPZAOPJJCB-NSCUHMNNSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1cc(C=CC(O)O)cc(O)c1O
CACTVS 3.341	COc1cc(\C=C\C(O)O)cc(O)c1O
OpenEye OEToolkits 1.5.0	COc1cc(cc(c1O)O)\C=C\C(O)O
OpenEye OEToolkits 1.5.0	COc1cc(cc(c1O)O)C=CC(O)O
ACDLabs 10.04	O(c1cc(cc(O)c1O)/C=C/C(O)O)C

Name:

5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL

DrugBank:

DB04449

ZINC:

ZINC000008206678

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).