BioLiP

PDB

BioLiP

PDB CCD ID:

K1J

Number of entries in BioLiP:

Chemical formula:

C9 H15 N3 O S

InChI:

InChI=1S/C9H15N3OS/c1-6-7(2)13-5-4-12(6)9-10-8(3)11-14-9/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1

InChIKey:

ZYTILAVGDCNHRS-RQJHMYQMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1nc(sn1)N2CCO[C@H]([C@H]2C)C
CACTVS 3.385	C[CH]1OCCN([CH]1C)c2snc(C)n2
CACTVS 3.385	C[C@@H]1OCCN([C@@H]1C)c2snc(C)n2
OpenEye OEToolkits 2.0.6	Cc1nc(sn1)N2CCOC(C2C)C
ACDLabs 12.01	n1c(snc1C)N2C(C)C(C)OCC2

Name:

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

ZINC:

ZINC000107525208

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).