BioLiP

PDB

BioLiP

PDB CCD ID:

V8R

Number of entries in BioLiP:

Chemical formula:

C22 H22 N2 O6

InChI:

InChI=1S/C22H22N2O6/c25-18-17(22(28)29)24-12-14(23-21(24)20(27)19(18)26)10-9-13-5-4-8-16(11-13)30-15-6-2-1-3-7-15/h1-8,11-12,17-20,25-27H,9-10H2,(H,28,29)/t17-,18+,19-,20+/m0/s1

InChIKey:

FCQUVPLCJSCNPK-ZGXWSNOMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1[CH](O)[CH](n2cc(CCc3cccc(Oc4ccccc4)c3)nc2[CH]1O)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Oc2cccc(c2)CCc3cn4c(n3)[C@@H]([C@H]([C@@H]([C@H]4C(=O)O)O)O)O
CACTVS 3.385	O[C@H]1[C@H](O)[C@H](n2cc(CCc3cccc(Oc4ccccc4)c3)nc2[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Oc2cccc(c2)CCc3cn4c(n3)C(C(C(C4C(=O)O)O)O)O

Name:

(5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-(3-phenoxyphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-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).