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BioLiP

PDB CCD ID: TIA
Number of entries in BioLiP: 1
Chemical formula: C9 H12 N2 O4 S
InChI: InChI=1S/C9H12N2O4S/c1-3-5(12)6(13)7(15-3)9-11-4(2-16-9)8(10)14/h2-3,5-7,12-13H,1H3,(H2,10,14)/t3-,5-,6-,7-/m1/s1
InChIKey: FQKJMVYTLPKRQR-SHUUEZRQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C(C(C(O1)c2nc(cs2)C(=O)N)O)O
OpenEye OEToolkits 1.7.6C[C@@H]1[C@H]([C@H]([C@@H](O1)c2nc(cs2)C(=O)N)O)O
CACTVS 3.370C[CH]1O[CH]([CH](O)[CH]1O)c2scc(n2)C(N)=O
CACTVS 3.370C[C@H]1O[C@H]([C@H](O)[C@@H]1O)c2scc(n2)C(N)=O
ACDLabs 12.01O=C(c1nc(sc1)C2OC(C(O)C2O)C)N
Name:2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZOLE
ChEMBL: CHEMBL1236300
ZINC: ZINC000006490945
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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