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BioLiP

PDB CCD ID: UB4
Number of entries in BioLiP: 0
Chemical formula: C11 H12 N2 O2 S
InChI: InChI=1S/C11H12N2O2S/c12-7(11(14)15)5-6-10-13-8-3-1-2-4-9(8)16-10/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m0/s1
InChIKey: QGQYYZFCDVMFIU-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(s2)CCC(C(=O)O)N
CACTVS 3.385N[CH](CCc1sc2ccccc2n1)C(O)=O
ACDLabs 12.01C(O)(C(CCc2nc1ccccc1s2)N)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(s2)CC[C@@H](C(=O)O)N
CACTVS 3.385N[C@@H](CCc1sc2ccccc2n1)C(O)=O
Name:(2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic 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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