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BioLiP

PDB CCD ID: HII
Number of entries in BioLiP: 0
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](Cc1csc(n1)N)C=O
CACTVS 3.341C[CH](Cc1csc(N)n1)C=O
ACDLabs 10.04O=CC(C)Cc1nc(sc1)N
CACTVS 3.341C[C@@H](Cc1csc(N)n1)C=O
OpenEye OEToolkits 1.5.0CC(Cc1csc(n1)N)C=O
Name:2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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