BioLiP

PDB

BioLiP

PDB CCD ID:

VW2

Number of entries in BioLiP:

Chemical formula:

C21 H20 Cl N3 O3

InChI:

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

InChIKey:

OANNJTAOFACLCJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCC(=O)N(C)CCOc1ccccc1Oc1cc(Cl)cn2cc(cc12)C#N
CACTVS 3.385	CCC(=O)N(C)CCOc1ccccc1Oc2cc(Cl)cn3cc(cc23)C#N
OpenEye OEToolkits 2.0.7	CCC(=O)N(C)CCOc1ccccc1Oc2cc(cn3c2cc(c3)C#N)Cl

Name:

N-[2-(2-{[(4R)-6-chloro-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).