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BioLiP

PDB CCD ID: SKG
Number of entries in BioLiP: 2
Chemical formula: C7 H15 N O2
InChI: InChI=1S/C7H15NO2/c1-4(2)5(3)6(8)7(9)10/h4-6H,8H2,1-3H3,(H,9,10)/t5-,6-/m0/s1
InChIKey: VFEDCKXLINRKLV-WDSKDSINSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(C)C(C(=O)O)N
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)O)N)C(C)C
CACTVS 3.385CC(C)[CH](C)[CH](N)C(O)=O
CACTVS 3.385CC(C)[C@H](C)[C@H](N)C(O)=O
Name: 4-methylisoleucine;
2~{S},3~{S})-2-azanyl-3,4-dimethyl-pentanoic acid
ZINC: ZINC000001707292
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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