BioLiP

PDB

BioLiP

PDB CCD ID:

Z5Z

Number of entries in BioLiP:

Chemical formula:

C9 H15 N3 O S

InChI:

InChI=1S/C9H15N3OS/c1-6-4-12(5-7(2)13-6)9-10-8(3)11-14-9/h6-7H,4-5H2,1-3H3/t6-,7+

InChIKey:

UXNQAHCNOXNZAL-KNVOCYPGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CN(C[CH](C)O1)c2snc(C)n2
OpenEye OEToolkits 2.0.7	Cc1nc(sn1)N2CC(OC(C2)C)C
OpenEye OEToolkits 2.0.7	Cc1nc(sn1)N2C[C@H](O[C@H](C2)C)C
CACTVS 3.385	C[C@H]1CN(C[C@@H](C)O1)c2snc(C)n2
ACDLabs 12.01	Cc1nc(sn1)N1CC(C)OC(C)C1

Name:

(2R,6S)-2,6-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine

ZINC:

ZINC000084286857

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).