SEQ2FUN

BioLiP

PDB CCD ID: A1CYD
Number of entries in BioLiP: 4
Chemical formula: C9 H14 N2 O S
InChI: InChI=1S/C9H14N2OS/c1-7-6-13-9(11-7)10-5-8-3-2-4-12-8/h6,8H,2-5H2,1H3,(H,10,11)/t8-/m0/s1
InChIKey: VWLMRMKWLYRBMA-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1csc(NC[C@@H]2CCCO2)n1
ACDLabs 14.52Cc1csc(NCC2OCCC2)n1
CACTVS 3.385Cc1csc(NC[CH]2CCCO2)n1
OpenEye OEToolkits 3.1.0.0Cc1csc(n1)NCC2CCCO2
OpenEye OEToolkits 3.1.0.0Cc1csc(n1)NC[C@@H]2CCCO2
Name:4-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1,3-thiazol-2-amine
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).