BioLiP

PDB

BioLiP

PDB CCD ID:

VJS

Number of entries in BioLiP:

Chemical formula:

C17 H18 O7

InChI:

InChI=1S/C17H18O7/c18-13(19)8-9-4-6-10(7-5-9)15(20)12-3-1-2-11(12)14(16(21)22)17(23)24/h4-7,11-12,14H,1-3,8H2,(H,18,19)(H,21,22)(H,23,24)/t11-,12-/m1/s1

InChIKey:

HXTDFADOGPNOAK-VXGBXAGGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(=O)O)C(=O)[C@@H]2CCC[C@H]2C(C(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(=O)O)C(=O)C2CCCC2C(C(=O)O)C(=O)O
CACTVS 3.385	OC(=O)Cc1ccc(cc1)C(=O)[CH]2CCC[CH]2C(C(O)=O)C(O)=O
CACTVS 3.385	OC(=O)Cc1ccc(cc1)C(=O)[C@@H]2CCC[C@H]2C(C(O)=O)C(O)=O
ACDLabs 12.01	C(C(C2C(C(c1ccc(cc1)CC(O)=O)=O)CCC2)C(O)=O)(O)=O

Name:

{(1R,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propanedioic acid

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).