BioLiP

PDB

BioLiP

PDB CCD ID:

YJB

Number of entries in BioLiP:

Chemical formula:

C19 H10 Cl2 N6 O2

InChI:

InChI=1S/C19H10Cl2N6O2/c20-12-8-15(21)19(22-9-12)28-13-3-1-2-10(6-13)17-14-7-11(18-23-26-27-24-18)4-5-16(14)25-29-17/h1-9H,(H,23,24,26,27)

InChIKey:

HUCBOYYRZGDAFL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cnc(Oc2cccc(c2)c3onc4ccc(cc34)c5[nH]nnn5)c(Cl)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Oc2c(cc(cn2)Cl)Cl)c3c4cc(ccc4no3)c5[nH]nnn5
ACDLabs 12.01	Clc1cc(Cl)cnc1Oc1cccc(c1)c1onc2ccc(cc12)c1nnn[NH]1

Name:

(3P,5M)-3-{3-[(3,5-dichloropyridin-2-yl)oxy]phenyl}-5-(1H-tetrazol-5-yl)-2,1-benzoxazole

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).