BioLiP

PDB

BioLiP

PDB CCD ID:

A1H6R

Number of entries in BioLiP:

Chemical formula:

C17 H28 N2 O S

InChI:

InChI=1S/C17H28N2OS/c20-16(12-6-2-1-3-7-12)15-17(13-8-4-5-9-13)21-14-10-18-11-19(14)15/h12-14,16,18,20H,1-11H2/t14-,16+/m1/s1

InChIKey:

HFSRQYZGWAJUJK-ZBFHGGJFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@@H](C1CCCCC1)C2=C(S[C@@H]3CNCN23)C4CCCC4
OpenEye OEToolkits 2.0.7	C1CCC(CC1)[C@@H](C2=C(S[C@H]3N2CNC3)C4CCCC4)O
CACTVS 3.385	O[CH](C1CCCCC1)C2=C(S[CH]3CNCN23)C4CCCC4
OpenEye OEToolkits 2.0.7	C1CCC(CC1)C(C2=C(SC3N2CNC3)C4CCCC4)O

Name:

(~{S})-[(7~{a}~{R})-2-cyclopentyl-5,6,7,7~{a}-tetrahydroimidazo[5,1-b][1,3]thiazol-3-yl]-cyclohexyl-methanol

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).