BioLiP

PDB

BioLiP

PDB CCD ID:

S0J

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O S

InChI:

InChI=1S/C14H19N3OS/c1-9-6-12(13-8-19-14(15)16-13)10(2)17(9)7-11-4-3-5-18-11/h6,8,11H,3-5,7H2,1-2H3,(H2,15,16)/t11-/m1/s1

InChIKey:

IUSOSUNODUAXAY-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(c(n1CC2CCCO2)C)c3csc(n3)N
OpenEye OEToolkits 1.7.6	Cc1cc(c(n1C[C@H]2CCCO2)C)c3csc(n3)N
ACDLabs 12.01	n3c(c1c(n(c(c1)C)CC2OCCC2)C)csc3N
CACTVS 3.385	Cc1cc(c(C)n1C[CH]2CCCO2)c3csc(N)n3
CACTVS 3.385	Cc1cc(c(C)n1C[C@H]2CCCO2)c3csc(N)n3

Name:

4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine

ZINC:

ZINC000003379242

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).