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BioLiP

PDB CCD ID: U1K
Number of entries in BioLiP: 1
Chemical formula: C10 H16 N2 O3 S
InChI: InChI=1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKey: FHWOAQCPEFTDOQ-LURJTMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)c1c(c(ns1)[O-])C[C@@H](C(=O)O)[NH3+]
CACTVS 3.341CC(C)(C)c1snc([O-])c1C[CH]([NH3+])C(O)=O
ACDLabs 10.04[O-]c1nsc(c1CC(C(=O)O)[NH3+])C(C)(C)C
CACTVS 3.341CC(C)(C)c1snc([O-])c1C[C@H]([NH3+])C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)c1c(c(ns1)[O-])CC(C(=O)O)[NH3+]
Name:(S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) PROPRIONIC ACID;
THIO-ATPA
ChEMBL: CHEMBL29024
DrugBank: DB04798
ZINC: ZINC000000008933
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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