BioLiP

PDB

BioLiP

PDB CCD ID:

MP0

Number of entries in BioLiP:

Chemical formula:

C17 H34 N2 O2

InChI:

InChI=1S/C17H34N2O2/c1-12(2)9-14(17(21)19-3)11-16(20)15(18)10-13-7-5-4-6-8-13/h12-16,20H,4-11,18H2,1-3H3,(H,19,21)/t14-,15+,16+/m1/s1

InChIKey:

HLSCEMJKGWRYMU-PMPSAXMXSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CNC(=O)[CH](CC(C)C)C[CH](O)[CH](N)CC1CCCCC1
CACTVS 3.370	CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H](N)CC1CCCCC1
ACDLabs 12.01	O=C(NC)C(CC(C)C)CC(O)C(N)CC1CCCCC1
OpenEye OEToolkits 1.7.0	CC(C)CC(CC(C(CC1CCCCC1)N)O)C(=O)NC
OpenEye OEToolkits 1.7.0	CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)NC

Name:

(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide

ZINC:

ZINC000079597942

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).