BioLiP

PDB

BioLiP

PDB CCD ID:

FN8

Number of entries in BioLiP:

Chemical formula:

C17 H31 N3 O7

InChI:

InChI=1S/C17H31N3O7/c1-5-15(22)20(26)9-6-7-14(18-13(3)21)17(24)27-10-8-12(2)11-16(23)19(4)25/h11,14,17,24-26H,5-10H2,1-4H3,(H,18,21)/b12-11-/t14-,17-/m0/s1

InChIKey:

RTBUQAUWUAENOT-KGZSOMBESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N(O)CCC[CH](NC(C)=O)[CH](O)OCCC(C)=CC(=O)N(C)O
OpenEye OEToolkits 2.0.6	CCC(=O)N(CCC[C@@H]([C@@H](O)OCC/C(=C\C(=O)N(C)O)/C)NC(=O)C)O
OpenEye OEToolkits 2.0.6	CCC(=O)N(CCCC(C(O)OCCC(=CC(=O)N(C)O)C)NC(=O)C)O
CACTVS 3.385	CCC(=O)N(O)CCC[C@H](NC(C)=O)[C@@H](O)OCC\C(C)=C/C(=O)N(C)O

Name:

(~{Z})-5-[(1~{S},2~{S})-2-acetamido-1-oxidanyl-5-[oxidanyl(propanoyl)amino]pentoxy]-~{N},3-dimethyl-~{N}-oxidanyl-pent-2-enamide

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).