BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJ3

Number of entries in BioLiP:

Chemical formula:

C10 H17 N3 O S

InChI:

InChI=1S/C10H17N3OS/c1-7-11-9(15-13-7)12-8-4-3-5-10(8,2)6-14/h8,14H,3-6H2,1-2H3,(H,11,12,13)/t8-,10+/m0/s1

InChIKey:

OXBOFYWMHPKHNR-WCBMZHEXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nsc(N[CH]2CCC[C]2(C)CO)n1
OpenEye OEToolkits 2.0.7	Cc1nc(sn1)N[C@H]2CCC[C@]2(C)CO
OpenEye OEToolkits 2.0.7	Cc1nc(sn1)NC2CCCC2(C)CO
CACTVS 3.385	Cc1nsc(N[C@H]2CCC[C@]2(C)CO)n1
ACDLabs 12.01	Cc1nc(NC2CCCC2(C)CO)sn1

Name:

{(1S,2S)-1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclopentyl}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).