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BioLiP

PDB CCD ID: 02O
Number of entries in BioLiP: 0
Chemical formula: C9 H15 N3 O3
InChI: InChI=1S/C9H15N3O3/c1-9(2,3)8-11-6(15-12-8)4-5(10)7(13)14/h5H,4,10H2,1-3H3,(H,13,14)/t5-/m0/s1
InChIKey: MOCSHHCILAILMH-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)(C)c1nc(on1)C[C@@H](C(=O)O)N
CACTVS 3.370CC(C)(C)c1noc(C[C@H](N)C(O)=O)n1
CACTVS 3.370CC(C)(C)c1noc(C[CH](N)C(O)=O)n1
OpenEye OEToolkits 1.7.2CC(C)(C)c1nc(on1)CC(C(=O)O)N
ACDLabs 12.01O=C(O)C(N)Cc1nc(no1)C(C)(C)C
Name:3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-L-alanine
ZINC: ZINC000098207748
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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