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BioLiP

PDB CCD ID: HTM
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1[CH](O)C=C(O[CH]1OCCCO)C(O)=O
ACDLabs 12.01O=C(C1=CC(C(C(O1)OCCCO)NC(C)=O)O)O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C=C(OC1OCCCO)C(=O)O)O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1OCCCO)C(O)=O
OpenEye OEToolkits 2.0.7CC(=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, Peter L 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).

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