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BioLiP

PDB CCD ID: ILM
Number of entries in BioLiP: 0
Chemical formula: C7 H15 N O2
InChI: InChI=1S/C7H15NO2/c1-4-5(2)6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t5-,6-/m0/s1
InChIKey: YXMMTUJDQTVJEN-WDSKDSINSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@@H](C(=O)OC)N
CACTVS 3.385CC[CH](C)[CH](N)C(=O)OC
OpenEye OEToolkits 1.7.6CCC(C)C(C(=O)OC)N
CACTVS 3.385CC[C@H](C)[C@H](N)C(=O)OC
ACDLabs 12.01O=C(OC)C(N)C(CC)C
Name:methyl L-isoleucinate
ChEMBL: CHEMBL1229072
ZINC: ZINC000054969026
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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