BioLiP

PDB

BioLiP

PDB CCD ID:

U9R

Number of entries in BioLiP:

Chemical formula:

C8 H11 N3 O2 S

InChI:

InChI=1S/C8H11N3O2S/c1-5-2-3-13-7(5)8(12)10-6-4-9-11-14-6/h4-5,7H,2-3H2,1H3,(H,10,12)/t5-,7+/m1/s1

InChIKey:

OAYBAYPFIGUPDE-VDTYLAMSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]1CCO[C@@H]1C(=O)Nc2cnns2
CACTVS 3.385	C[CH]1CCO[CH]1C(=O)Nc2snnc2
OpenEye OEToolkits 2.0.7	CC1CCOC1C(=O)Nc2cnns2
ACDLabs 12.01	O=C(Nc1cnns1)C1OCCC1C
CACTVS 3.385	C[C@@H]1CCO[C@@H]1C(=O)Nc2snnc2

Name:

(2S,3R)-3-methyl-N-(1,2,3-thiadiazol-5-yl)oxolane-2-carboxamide (non-preferred name)

ZINC:

ZINC000225578129

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).