BioLiP

PDB

BioLiP

PDB CCD ID:

0HX

Number of entries in BioLiP:

Chemical formula:

C13 H21 N O6

InChI:

InChI=1S/C13H21NO6/c1-4-8(5-2)19-13-11(14-7(3)15)9(16)6-10(20-13)12(17)18/h6,8-9,11,13,16H,4-5H2,1-3H3,(H,14,15)(H,17,18)/t9-,11+,13+/m0/s1

InChIKey:

UUULUCUBSUJBNQ-UFGOTCBOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(CC)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)NC(=O)C
OpenEye OEToolkits 2.0.7	CCC(CC)OC1C(C(C=C(O1)C(=O)O)O)NC(=O)C
CACTVS 3.385	CCC(CC)O[C@@H]1OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O
CACTVS 3.385	CCC(CC)O[CH]1OC(=C[CH](O)[CH]1NC(C)=O)C(O)=O

Name:

pentan-3-yl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid;
pentan-3-yl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid;
pentan-3-yl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid;
pentan-3-yl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduronic acid;
pentan-3-yl 2-acetamido-2,4-dideoxy-threo-hex-4-enosiduronic acid

ChEMBL:

CHEMBL2170522

ZINC:

ZINC000095555516

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).