BioLiP

PDB

BioLiP

PDB CCD ID:

6GR

Number of entries in BioLiP:

Chemical formula:

C13 H16 O8

InChI:

InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10-,11+,13+/m0/s1

InChIKey:

TZPBMNKOLMSJPF-HKLXJQGRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](O2)CO)O)O)O
CACTVS 3.385	OC[CH]1O[CH](Oc2ccccc2C(O)=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	OC[C@@H]1O[C@@H](Oc2ccccc2C(O)=O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O
ACDLabs 12.01	C2(O)C(O)C(Oc1c(C(=O)O)cccc1)OC(C2O)CO

Name:

2-(alpha-L-altropyranosyloxy)benzoic acid;
2-(alpha-L-altrosyloxy)benzoic acid;
2-(L-altrosyloxy)benzoic acid;
2-(altrosyloxy)benzoic 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).