SEQ2FUN

BioLiP

PDB CCD ID: V0O
Number of entries in BioLiP: 1
Chemical formula: C9 H12 N2 O2 S
InChI: InChI=1S/C9H12N2O2S/c1-2-13-8(12)7-5-14-9(11-7)10-6-3-4-6/h5-6H,2-4H2,1H3,(H,10,11)
InChIKey: WRPOUBFNFBYEOF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OCC)c1csc(NC2CC2)n1
CACTVS 3.385CCOC(=O)c1csc(NC2CC2)n1
OpenEye OEToolkits 2.0.7CCOC(=O)c1csc(n1)NC2CC2
Name:ethyl 2-(cyclopropylamino)-1,3-thiazole-4-carboxylate
ZINC: ZINC000034447493
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).