BioLiP

PDB

BioLiP

PDB CCD ID:

HG1

Number of entries in BioLiP:

Chemical formula:

C18 H35 N O7

InChI:

InChI=1S/C18H35NO7/c20-10-9-19(11-14(22)17(25)18(26)15(23)12-21)16(24)8-4-7-13-5-2-1-3-6-13/h13-15,17-18,20-23,25-26H,1-12H2/t14-,15+,17+,18+/m0/s1

InChIKey:

XAMJEPWYNXYYBT-BURFUSLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C1CCC(CC1)CCCC(=O)N(CCO)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
CACTVS 3.370	OCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCC1CCCCC1
ACDLabs 12.01	O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CCCC1CCCCC1
OpenEye OEToolkits 1.7.6	C1CCC(CC1)CCCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
CACTVS 3.370	OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CCCC1CCCCC1

Name:

1-[(4-cyclohexylbutanoyl)(2-hydroxyethyl)amino]-1-deoxy-D-glucitol;
C-HEGA-10

ZINC:

ZINC000098208992

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).