BioLiP

PDB

BioLiP

PDB CCD ID:

VCO

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O2

InChI:

InChI=1S/C11H16N2O2/c1-2-15-11(14)9(8-12)10-6-4-3-5-7-13-10/h13H,2-7H2,1H3/b10-9-

InChIKey:

OIIXRHZKCPKQIV-KTKRTIGZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)/C(C#N)=C1/CCCCCN1
CACTVS 3.385	CCOC(=O)C(C#N)=C1CCCCCN1
ACDLabs 12.01	O=C(OCC)C(\C#N)=C1\CCCCCN1
OpenEye OEToolkits 2.0.7	CCOC(=O)C(=C1CCCCCN1)C#N
OpenEye OEToolkits 2.0.7	CCOC(=O)/C(=C\1/CCCCCN1)/C#N

Name:

ethyl (2Z)-(azepan-2-ylidene)(cyano)acetate

ZINC:

ZINC000100206697

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).