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BioLiP

PDB CCD ID: I2M
Number of entries in BioLiP: 2
Chemical formula: C7 H15 N O2
InChI: InChI=1S/C7H15NO2/c1-4-7(2,3)5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m1/s1
InChIKey: AQIFZAKDNFZWND-RXMQYKEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C)(C)[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)C(C)(CC)C
OpenEye OEToolkits 1.5.0CCC(C)(C)C(C(=O)O)N
CACTVS 3.341CCC(C)(C)[CH](N)C(O)=O
CACTVS 3.341CCC(C)(C)[C@H](N)C(O)=O
Name:3-methyl-L-alloisoleucine;
beta-methylisoleucine
ZINC: ZINC000014967114
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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