BioLiP

PDB

BioLiP

PDB CCD ID:

B3L

Number of entries in BioLiP:

Chemical formula:

C7 H15 N O2

InChI:

InChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1

InChIKey:

MLYMSIKVLAPCAK-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C[C@@H](CC(=O)O)N
ACDLabs 10.04	O=C(O)CC(N)CC(C)C
OpenEye OEToolkits 1.5.0	CC(C)CC(CC(=O)O)N
CACTVS 3.341	CC(C)C[CH](N)CC(O)=O
CACTVS 3.341	CC(C)C[C@H](N)CC(O)=O

Name:

(3S)-3-amino-5-methylhexanoic acid;
(S)-beta-3-homoleucine

ZINC:

ZINC000000170350

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).