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BioLiP

PDB CCD ID: YGI
Number of entries in BioLiP: 1
Chemical formula: C11 H10 N4 O2 S2
InChI: InChI=1S/C11H10N4O2S2/c1-5-6(2)19-10-8(5)9-13-14-11(15(9)4-12-10)18-3-7(16)17/h4H,3H2,1-2H3,(H,16,17)
InChIKey: LKRSMSJNYWHAHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CSc1nnc2n1cnc1sc(C)c(C)c21
OpenEye OEToolkits 2.0.7Cc1c(sc2c1c3nnc(n3cn2)SCC(=O)O)C
CACTVS 3.385Cc1sc2ncn3c(SCC(O)=O)nnc3c2c1C
Name:{[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid
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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