BioLiP

PDB

BioLiP

PDB CCD ID:

5TD

Number of entries in BioLiP:

Chemical formula:

C19 H25 N3 O

InChI:

InChI=1S/C19H25N3O/c20-15-17-3-6-18(7-4-17)21-13-9-16(10-14-21)5-8-19(23)22-11-1-2-12-22/h3-4,6-7,16H,1-2,5,8-14H2

InChIKey:

BLOJSAYUWXASOD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc(ccc1C#N)N2CCC(CC2)CCC(=O)N3CCCC3
CACTVS 3.385	O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)N3CCCC3

Name:

4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]benzenecarbonitrile

ZINC:

ZINC000263620274

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).