BioLiP

PDB

BioLiP

PDB CCD ID:

TO9

Number of entries in BioLiP:

Chemical formula:

C9 H10 O5

InChI:

InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1

InChIKey:

PAFLSMZLRSPALU-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CC(C(=O)O)O)O)O
CACTVS 3.385	O[CH](Cc1ccc(O)c(O)c1)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C[C@H](C(=O)O)O)O)O
CACTVS 3.385	O[C@H](Cc1ccc(O)c(O)c1)C(O)=O

Name:

(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid;
Danshensu

ChEMBL:

CHEMBL4218391

ZINC:

ZINC000000895535

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).