BioLiP

PDB

BioLiP

PDB CCD ID:

SKG

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C(C)C(C(=O)O)N
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](C(=O)O)N)C(C)C
CACTVS 3.385	CC(C)[CH](C)[CH](N)C(O)=O
CACTVS 3.385	CC(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, Lydia 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).