BioLiP

PDB

BioLiP

PDB CCD ID:

HTM

Number of entries in BioLiP:

Chemical formula:

C11 H17 N O7

InChI:

InChI=1S/C11H17NO7/c1-6(14)12-9-7(15)5-8(10(16)17)19-11(9)18-4-2-3-13/h5,7,9,11,13,15H,2-4H2,1H3,(H,12,14)(H,16,17)/t7-,9+,11+/m0/s1

InChIKey:

MLEYNFMNPJIWGP-JVUFJMBOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N[CH]1[CH](O)C=C(O[CH]1OCCCO)C(O)=O
ACDLabs 12.01	O=C(C1=CC(C(C(O1)OCCCO)NC(C)=O)O)O
OpenEye OEToolkits 2.0.7	CC(=O)NC1C(C=C(OC1OCCCO)C(=O)O)O
CACTVS 3.385	CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1OCCCO)C(O)=O
OpenEye OEToolkits 2.0.7	CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1OCCCO)C(=O)O)O

Name:

3-hydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid;
6-(3-HYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-4H-PYRAN-2-CARBOXYLIC ACID;
3-HYDROXYPROPYL ETHER MIMETIC;
3-hydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid;
3-hydroxypropyl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduronic acid;
3-hydroxypropyl 2-acetamido-2,4-dideoxy-threo-hex-4-enosiduronic acid

ChEMBL:

CHEMBL1233438

ZINC:

ZINC000058632122

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).