BioLiP

PDB

BioLiP

PDB CCD ID:

LDJ

Number of entries in BioLiP:

Chemical formula:

C10 H15 N3 O2 S

InChI:

InChI=1S/C10H15N3O2S/c1-6(2)8(14)11-10-13-12-9(16-10)7-4-3-5-15-7/h6-7H,3-5H2,1-2H3,(H,11,13,14)/t7-/m0/s1

InChIKey:

UBZAQRIGLKOVAH-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C(=O)N=C1NN=C(S1)[CH]2CCCO2
OpenEye OEToolkits 2.0.6	CC(C)C(=O)N=C1NN=C(S1)C2CCCO2
ACDLabs 12.01	N(/C(C(C)C)=O)=C2\NN=C(C1OCCC1)S2
OpenEye OEToolkits 2.0.6	CC(C)C(=O)/N=C\1/NN=C(S1)[C@@H]2CCCO2
CACTVS 3.385	CC(C)C(=O)N=C1NN=C(S1)[C@@H]2CCCO2

Name:

2-methyl-N-{5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2(3H)-ylidene}propanamide

ZINC:

ZINC000000150322

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).