BioLiP

PDB

BioLiP

PDB CCD ID:

A9X

Number of entries in BioLiP:

Chemical formula:

C16 H18 O5 Se

InChI:

InChI=1S/C16H18O5Se/c1-4-9(16(18)19)5-11(17)15-7-10-6-12(20-2)13(21-3)8-14(10)22-15/h6-9H,4-5H2,1-3H3,(H,18,19)/t9-/m1/s1

InChIKey:

BWQHPFYQJHFPHN-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](CC(=O)c1[se]c2cc(OC)c(OC)cc2c1)C(O)=O
CACTVS 3.385	CC[C@H](CC(=O)c1[se]c2cc(OC)c(OC)cc2c1)C(O)=O
OpenEye OEToolkits 2.0.7	CCC(CC(=O)c1cc2cc(c(cc2[se]1)OC)OC)C(=O)O
OpenEye OEToolkits 2.0.7	CC[C@H](CC(=O)c1cc2cc(c(cc2[se]1)OC)OC)C(=O)O

Name:

(2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxidanylidene-butanoic acid

ChEMBL:

CHEMBL5219485

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).