BioLiP

PDB

BioLiP

PDB CCD ID:

IEM

Number of entries in BioLiP:

Chemical formula:

C12 H19 N O6

InChI:

InChI=1S/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/t8-,10+,12+/m0/s1

InChIKey:

QDVFOADQCFRSSP-MKPLZMMCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)CO[CH]1OC(=C[CH](O)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01	C(C1=CC(C(C(OCC(C)C)O1)NC(C)=O)O)(=O)O
CACTVS 3.385	CC(C)CO[C@@H]1OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)CO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)NC(=O)C
OpenEye OEToolkits 2.0.7	CC(C)COC1C(C(C=C(O1)C(=O)O)O)NC(=O)C

Name:

2-methylpropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid;
5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN-2-CARBOXYLIC ACID;
ISOBUTYL ETHER MIMETIC;
2-methylpropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid;
2-methylpropyl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduronic acid;
2-methylpropyl 2-acetamido-2,4-dideoxy-threo-hex-4-enosiduronic acid

DrugBank:

DB07960

ZINC:

ZINC000053683307

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).