BioLiP

PDB

BioLiP

PDB CCD ID:

HII

Number of entries in BioLiP:

Chemical formula:

C7 H10 N2 O S

InChI:

InChI=1S/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/t5-/m0/s1

InChIKey:

KFMAJVLZSDMFBV-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@@H](Cc1csc(n1)N)C=O
CACTVS 3.341	C[CH](Cc1csc(N)n1)C=O
ACDLabs 10.04	O=CC(C)Cc1nc(sc1)N
CACTVS 3.341	C[C@@H](Cc1csc(N)n1)C=O
OpenEye OEToolkits 1.5.0	CC(Cc1csc(n1)N)C=O

Name:

2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL

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).