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BioLiP

PDB CCD ID: 1JK
Number of entries in BioLiP: 0
Chemical formula: C13 H13 N O3
InChI: InChI=1S/C13H13NO3/c1-9(13(15)16)7-11-8-12(14-17-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,15,16)/t9-/m0/s1
InChIKey: HPQASJUROLCNSA-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Cc1onc(c1)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.9.2CC(Cc1cc(no1)c2ccccc2)C(=O)O
OpenEye OEToolkits 1.9.2C[C@@H](Cc1cc(no1)c2ccccc2)C(=O)O
ACDLabs 12.01O=C(O)C(C)Cc2onc(c1ccccc1)c2
CACTVS 3.385C[C@@H](Cc1onc(c1)c2ccccc2)C(O)=O
Name:(2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
ZINC: ZINC000098207975
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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