BioLiP

PDB

BioLiP

PDB CCD ID:

VOU

Number of entries in BioLiP:

Chemical formula:

C22 H21 N3 O3

InChI:

InChI=1S/C22H21N3O3/c23-15-17-14-18-19(8-5-12-25(18)16-17)28-21-7-2-1-6-20(21)27-13-9-22(26)24-10-3-4-11-24/h1-2,5-8,12,14,16H,3-4,9-11,13H2

InChIKey:

PEIZFCTZWSLJCB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)OCCC(=O)N2CCCC2)Oc3cccn4c3cc(c4)C#N
ACDLabs 12.01	O=C(CCOc1ccccc1Oc1cccn2cc(C#N)cc21)N1CCCC1
CACTVS 3.385	O=C(CCOc1ccccc1Oc2cccn3cc(cc23)C#N)N4CCCC4

Name:

(4S)-8-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}indolizine-2-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).