BioLiP

PDB

BioLiP

PDB CCD ID:

A1EHA

Number of entries in BioLiP:

Chemical formula:

C20 H21 N O4

InChI:

InChI=1S/C20H21NO4/c1-12(22)14-10-20(25-4)16(11-19(14)24-3)15-9-18(13(2)23)21-8-6-5-7-17(15)21/h5-12,22H,1-4H3/t12-/m0/s1

InChIKey:

HZDNKVMOCMTBLZ-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1cc(c(cc1OC)c2cc(n3c2cccc3)C(=O)C)OC)O
CACTVS 3.385	COc1cc(c(OC)cc1[C@H](C)O)c2cc(n3ccccc23)C(C)=O
OpenEye OEToolkits 2.0.7	C[C@@H](c1cc(c(cc1OC)c2cc(n3c2cccc3)C(=O)C)OC)O
CACTVS 3.385	COc1cc(c(OC)cc1[CH](C)O)c2cc(n3ccccc23)C(C)=O

Name:

1-[1-[2,5-dimethoxy-4-[(1~{S})-1-oxidanylethyl]phenyl]indolizin-3-yl]ethanone

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).