BioLiP

PDB

BioLiP

PDB CCD ID:

VPB

Number of entries in BioLiP:

Chemical formula:

C22 H21 N3 O4

InChI:

InChI=1S/C22H21N3O4/c23-15-17-14-18-19(6-3-8-25(18)16-17)29-21-5-2-1-4-20(21)28-11-7-22(26)24-9-12-27-13-10-24/h1-6,8,14,16H,7,9-13H2

InChIKey:

QXEAIZYIBWVAEX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(CCOc1ccccc1Oc2cccn3cc(cc23)C#N)N4CCOCC4
ACDLabs 12.01	O=C(CCOc1ccccc1Oc1cccn2cc(C#N)cc21)N1CCOCC1
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)OCCC(=O)N2CCOCC2)Oc3cccn4c3cc(c4)C#N

Name:

(4S)-8-{2-[3-(morpholin-4-yl)-3-oxopropoxy]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).