BioLiP

PDB

BioLiP

PDB CCD ID:

7QR

Number of entries in BioLiP:

Chemical formula:

C13 H14 Cl N3

InChI:

InChI=1S/C13H14ClN3/c14-13-10(3-4-12(16)11(13)7-15)6-9-2-1-5-17-8-9/h3-4,6,17H,1-2,5,8,16H2/b9-6-

InChIKey:

YOLYWAXWUJIFMT-TWGQIWQCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1/C=C\2/CCCNC2)Cl)C#N)N
CACTVS 3.385	Nc1ccc(\C=C/2CCCNC/2)c(Cl)c1C#N
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1C=C2CCCNC2)Cl)C#N)N
CACTVS 3.385	Nc1ccc(C=C2CCCNC2)c(Cl)c1C#N

Name:

6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile

ChEMBL:

CHEMBL5266306

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).