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BioLiP

PDB CCD ID: K1A
Number of entries in BioLiP: 9
Chemical formula: C9 H11 N3 O2 S
InChI: InChI=1S/C9H11N3O2S/c1-5-8(6(2)14-11-5)4-12-9(13)15-7(3)10-12/h4H2,1-3H3
InChIKey: QMZRSGJUZDOFDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N1(C(SC(=N1)C)=O)Cc2c(C)noc2C
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)CN2C(=O)SC(=N2)C
CACTVS 3.385Cc1onc(C)c1CN2N=C(C)SC2=O
Name:3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one
ZINC: ZINC000192455206
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).
  • 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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