BioLiP

PDB

BioLiP

PDB CCD ID:

L6P

Number of entries in BioLiP:

Chemical formula:

C19 H22 N2 O3

InChI:

InChI=1S/C19H22N2O3/c20-12-15-5-4-13(10-16(15)14-6-7-14)11-17(22)21-19(18(23)24)8-2-1-3-9-19/h4-5,10,14H,1-3,6-9,11H2,(H,21,22)(H,23,24)

InChIKey:

XZXSSWDGVSHUNZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C1(CCCCC1)NC(=O)Cc2ccc(C#N)c(c2)C3CC3
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CC(=O)NC2(CCCCC2)C(=O)O)C3CC3)C#N
ACDLabs 12.01	c1(c(C#N)ccc(c1)CC(NC2(CCCCC2)C(O)=O)=O)C3CC3

Name:

1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid

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).