BioLiP

PDB

BioLiP

PDB CCD ID:

W2V

Number of entries in BioLiP:

Chemical formula:

C13 H16 O4

InChI:

InChI=1S/C13H16O4/c1-16-10-4-2-3-9(7-10)11-5-6-17-8-12(11)13(14)15/h2-4,7,11-12H,5-6,8H2,1H3,(H,14,15)/t11-,12-/m1/s1

InChIKey:

RGWPZWUASAWZRN-VXGBXAGGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cccc(c1)[C@H]2CCOC[C@H]2C(=O)O
ACDLabs 12.01	c2c(C1CCOCC1C(O)=O)cc(cc2)OC
CACTVS 3.385	COc1cccc(c1)[CH]2CCOC[CH]2C(O)=O
CACTVS 3.385	COc1cccc(c1)[C@H]2CCOC[C@H]2C(O)=O
OpenEye OEToolkits 2.0.7	COc1cccc(c1)C2CCOCC2C(=O)O

Name:

(3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic 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).