BioLiP

PDB

BioLiP

PDB CCD ID:

A1IAF

Number of entries in BioLiP:

Chemical formula:

C27 H26 N2 O4 S

InChI:

InChI=1S/C27H26N2O4S/c30-19-7-5-18(6-8-19)27-25(22-10-9-20(31)17-24(22)34-27)26(32)21-3-1-2-4-23(21)28-11-12-29-13-15-33-16-14-29/h1-10,17,28,30-31H,11-16H2

InChIKey:

RXOCKHFCIVFNLT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O)NCCN5CCOCC5
CACTVS 3.385	Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccccc4NCCN5CCOCC5

Name:

[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-morpholin-4-ylethylamino)phenyl]methanone;
[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl]{2-[(2-morpholinoethyl)amino]phenyl}methanone

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).