BioLiP

PDB

BioLiP

PDB CCD ID:

A8O

Number of entries in BioLiP:

Chemical formula:

C20 H23 N3 O2

InChI:

InChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3

InChIKey:

WFOUOZGIXDMUJU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)cc3)=O
OpenEye OEToolkits 2.0.6	Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN3CCC(CC3)O
CACTVS 3.385	Cc1cc(c(C)n1c2ccc(cc2)C#N)C(=O)CN3CCC(O)CC3

Name:

4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile

ChEMBL:

CHEMBL5276142

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).