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BioLiP Library

PDB CCD ID: 8AY
Number of entries in BioLiP: 0
Chemical formula: C13 H16 N2 O2 S
InChI: InChI=1S/C13H16N2O2S/c1-7(2)8-3-4-10-11(5-8)18-12(15-10)6-9(14)13(16)17/h3-5,7,9H,6,14H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKey: FHFZVXAZMGSTPH-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1ccc2nc(C[CH](N)C(O)=O)sc2c1
ACDLabs 12.01C(C)(C)c2cc1c(nc(s1)CC(N)C(=O)O)cc2
OpenEye OEToolkits 2.0.6CC(C)c1ccc2c(c1)sc(n2)CC(C(=O)O)N
CACTVS 3.385CC(C)c1ccc2nc(C[C@H](N)C(O)=O)sc2c1
OpenEye OEToolkits 2.0.6CC(C)c1ccc2c(c1)sc(n2)C[C@@H](C(=O)O)N
Name:3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanine
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)(download the PDF file).
  • 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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