BioLiP

PDB

BioLiP

PDB CCD ID:

A1JER

Number of entries in BioLiP:

Chemical formula:

C11 H12 Cl N3 O S

InChI:

InChI=1S/C11H12ClN3OS/c12-10-2-1-9(17-10)7-5-14-11(15-7)8-6-16-4-3-13-8/h1-2,5,8,13H,3-4,6H2,(H,14,15)

InChIKey:

BPWAXWDRVQSCAM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1sc(cc1)c2c[nH]c(n2)[C@@H]3COCCN3
CACTVS 3.385	Clc1sc(cc1)c2c[nH]c(n2)[CH]3COCCN3
OpenEye OEToolkits 2.0.7	c1cc(sc1c2c[nH]c(n2)C3COCCN3)Cl
OpenEye OEToolkits 2.0.7	c1cc(sc1c2c[nH]c(n2)[C@@H]3COCCN3)Cl

Name:

(3~{R})-3-[4-(5-chloranylthiophen-2-yl)-1~{H}-imidazol-2-yl]morpholine

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).