BioLiP

PDB

BioLiP

PDB CCD ID:

GKL

Number of entries in BioLiP:

Chemical formula:

C12 H26 N2 O3

InChI:

InChI=1S/C12H26N2O3/c1-7(2)5-9(13)10(15)6-14-11(8(3)4)12(16)17/h7-11,14-15H,5-6,13H2,1-4H3,(H,16,17)/t9-,10-,11-/m0/s1

InChIKey:

OWNBKWSEIUHSQG-DCAQKATOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)C[C@@H]([C@H](CN[C@@H](C(C)C)C(=O)O)O)N
OpenEye OEToolkits 1.7.0	CC(C)CC(C(CNC(C(C)C)C(=O)O)O)N
CACTVS 3.370	CC(C)C[CH](N)[CH](O)CN[CH](C(C)C)C(O)=O
CACTVS 3.370	CC(C)C[C@H](N)[C@@H](O)CN[C@@H](C(C)C)C(O)=O
ACDLabs 12.01	O=C(O)C(NCC(O)C(N)CC(C)C)C(C)C

Name:

N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valine

ZINC:

ZINC000098208939

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).