BioLiP

PDB

BioLiP

PDB CCD ID:

0B2

Number of entries in BioLiP:

Chemical formula:

C12 H23 N O2

InChI:

InChI=1S/C12H23NO2/c1-9(8-14)12(15)11(13)7-10-5-3-2-4-6-10/h9-11,14H,2-8,13H2,1H3/t9-,11+/m1/s1

InChIKey:

OEWIJBYSGPNZTD-KOLCDFICSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@H](CO)C(=O)[C@H](CC1CCCCC1)N
OpenEye OEToolkits 1.7.6	CC(CO)C(=O)C(CC1CCCCC1)N
ACDLabs 12.01	O=C(C(N)CC1CCCCC1)C(C)CO
CACTVS 3.370	C[C@H](CO)C(=O)[C@@H](N)CC1CCCCC1
CACTVS 3.370	C[CH](CO)C(=O)[CH](N)CC1CCCCC1

Name:

(2S,4R)-2-amino-1-cyclohexyl-5-hydroxy-4-methylpentan-3-one

ZINC:

ZINC000098207783

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).