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BioLiP

PDB CCD ID: WZJ
Number of entries in BioLiP: 0
Chemical formula: C7 H15 N O2
InChI: InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6+/m1/s1
InChIKey: KSPIYJQBLVDRRI-RITPCOANSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](C)[CH](NC)C(O)=O
ACDLabs 12.01N(C)C(C(=O)O)C(C)CC
OpenEye OEToolkits 2.0.7CCC(C)C(C(=O)O)NC
CACTVS 3.385CC[C@@H](C)[C@H](NC)C(O)=O
OpenEye OEToolkits 2.0.7CC[C@@H](C)[C@@H](C(=O)O)NC
Name:N-methyl-L-alloisoleucine
ZINC: ZINC000000163149
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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