BioLiP

PDB

BioLiP

PDB CCD ID:

IFE

Number of entries in BioLiP:

Chemical formula:

C15 H16 Cl N7

InChI:

InChI=1S/C15H16ClN7/c1-21-13(18-15(20-21)22-8-2-3-9-22)7-5-12-17-14-6-4-11(16)10-23(14)19-12/h4-7,10H,2-3,8-9H2,1H3

InChIKey:

PUNKGEQWLHDUQV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(nc(n1)N2CCCC2)C=Cc3nc4ccc(cn4n3)Cl
OpenEye OEToolkits 2.0.7	Cn1c(nc(n1)N2CCCC2)/C=C/c3nc4ccc(cn4n3)Cl
CACTVS 3.385	Cn1nc(nc1\C=C\c2nn3cc(Cl)ccc3n2)N4CCCC4
CACTVS 3.385	Cn1nc(nc1C=Cc2nn3cc(Cl)ccc3n2)N4CCCC4
ACDLabs 12.01	Cn1nc(nc1/C=C/c1nc2ccc(Cl)cn2n1)N1CCCC1

Name:

(4R)-6-chloro-2-{(E)-2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyridine

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).