BioLiP

PDB

BioLiP

PDB CCD ID:

019

Number of entries in BioLiP:

Chemical formula:

C9 H14 N2 O2 S

InChI:

InChI=1S/C9H14N2O2S/c1-6(2)8-10-7(5-14-8)4-11(3)9(12)13/h5-6H,4H2,1-3H3,(H,12,13)

InChIKey:

RYVNCLMOHYUBHZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)N(Cc1nc(sc1)C(C)C)C
CACTVS 3.370	CC(C)c1scc(CN(C)C(O)=O)n1
OpenEye OEToolkits 1.7.0	CC(C)c1nc(cs1)CN(C)C(=O)O

Name:

methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamic acid

ZINC:

ZINC000098207732

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).