BioLiP

PDB

BioLiP

PDB CCD ID:

OJB

Number of entries in BioLiP:

Chemical formula:

C19 H35 N3 O8

InChI:

InChI=1S/C19H35N3O8/c1-3-14(25)20-8-6-9-21-15(26)7-4-5-10-29-19-16(22-12(2)24)18(28)17(27)13(11-23)30-19/h13,16-19,23,27-28H,3-11H2,1-2H3,(H,20,25)(H,21,26)(H,22,24)/t13-,16-,17+,18-,19-/m1/s1

InChIKey:

IKUNNZGUTWUXRA-LQDZTQBFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)NCCCNC(=O)CCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C
CACTVS 3.385	CCC(=O)NCCCNC(=O)CCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
CACTVS 3.385	CCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
OpenEye OEToolkits 2.0.7	CCC(=O)NCCCNC(=O)CCCCOC1C(C(C(C(O1)CO)O)O)NC(=O)C

Name:

5-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-~{N}-[3-(propanoylamino)propyl]pentanamide

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).