BioLiP

PDB

BioLiP

PDB CCD ID:

CWK

Number of entries in BioLiP:

Chemical formula:

C19 H18 Cl N O6

InChI:

InChI=1S/C19H18ClNO6/c20-13-7-12(11-3-1-10(8-21)2-4-11)5-6-14(13)26-19-18(25)17(24)16(23)15(9-22)27-19/h1-7,15-19,22-25H,9H2/t15-,16-,17+,18+,19+/m1/s1

InChIKey:

NJQGFQIHQPLUNX-GFEQUFNTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1O[CH](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01	N#Cc1ccc(cc1)c3ccc(OC2OC(C(O)C(O)C2O)CO)c(Cl)c3
OpenEye OEToolkits 1.7.6	c1cc(ccc1C#N)c2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.7.6	c1cc(ccc1C#N)c2ccc(c(c2)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.385	OC[C@H]1O[C@H](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)[C@@H](O)[C@@H](O)[C@@H]1O

Name:

3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile

ChEMBL:

CHEMBL3417101

ZINC:

ZINC000220950710

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).