BioLiP

PDB

BioLiP

PDB CCD ID:

VR9

Number of entries in BioLiP:

Chemical formula:

C21 H20 Cl N3 O3

InChI:

InChI=1S/C21H20ClN3O3/c1-3-21(26)24(2)9-10-27-20-12-16(22)6-7-19(20)28-18-5-4-8-25-14-15(13-23)11-17(18)25/h4-8,11-12,14H,3,9-10H2,1-2H3

InChIKey:

JGVPYFGTILBIQL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc2cccn3cc(cc23)C#N
ACDLabs 12.01	CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc1cccn2cc(cc12)C#N
OpenEye OEToolkits 2.0.7	CCC(=O)N(C)CCOc1cc(ccc1Oc2cccn3c2cc(c3)C#N)Cl

Name:

N-[2-(5-chloro-2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide

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).