BioLiP

PDB

BioLiP

PDB CCD ID:

55N

Number of entries in BioLiP:

Chemical formula:

C10 H19 N O4

InChI:

InChI=1S/C10H19NO4/c1-6(2)8(11-4)5-9(10(13)14)15-7(3)12/h6,8-9,11H,5H2,1-4H3,(H,13,14)/t8-,9-/m1/s1

InChIKey:

YRGKJOMDOOLXCN-RKDXNWHRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN[C@H](C[C@@H](OC(C)=O)C(O)=O)C(C)C
OpenEye OEToolkits 1.9.2	CC(C)C(CC(C(=O)O)OC(=O)C)NC
OpenEye OEToolkits 1.9.2	CC(C)[C@@H](C[C@H](C(=O)O)OC(=O)C)NC
CACTVS 3.385	CN[CH](C[CH](OC(C)=O)C(O)=O)C(C)C
ACDLabs 12.01	N(C(C(C)C)CC(OC(C)=O)C(O)=O)C

Name:

(2R,4R)-2-(acetyloxy)-5-methyl-4-(methylamino)hexanoic acid

ZINC:

ZINC000584905180

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).