BioLiP

PDB

BioLiP

PDB CCD ID:

J6I

Number of entries in BioLiP:

Chemical formula:

C16 H15 N3 O

InChI:

InChI=1S/C16H15N3O/c17-10-13-15(20-11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-16(13)18/h2,4-6,8-9,11H,1,3,7H2,(H2,18,19)/t11-/m1/s1

InChIKey:

QSUVASQKOYGTCC-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc2ccccc2c(O[CH]3CCCC=C3)c1C#N
ACDLabs 12.01	N#Cc1c(OC2C=CCCC2)c2ccccc2nc1N
CACTVS 3.385	Nc1nc2ccccc2c(O[C@H]3CCCC=C3)c1C#N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c(c(n2)N)C#N)OC3CCCC=C3
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c(c(n2)N)C#N)O[C@H]3CCCC=C3

Name:

2-amino-4-{[(1S)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile

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).