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BioLiP

PDB CCD ID: RP6
Number of entries in BioLiP: 1
Chemical formula: C14 H21 N O8
InChI: InChI=1S/C14H21NO8/c1-3-4-7-10(19)9(15-6(2)17)13(11(20)8(18)5-16)23-12(7)14(21)22/h3,8-11,13,16,18-20H,1,4-5H2,2H3,(H,15,17)(H,21,22)/t8-,9-,10+,11-,13-/m1/s1
InChIKey: OXBQHTTZDDRTNB-BZNQNGANSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)CC=C
OpenEye OEToolkits 1.7.0CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CC=C)O
ACDLabs 12.01O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1C/C=C
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H]1[C@H](C(=C(O[C@H]1C([C@@H](CO)O)O)C(=O)O)CC=C)O
CACTVS 3.370CC(=O)N[CH]1[CH](O)C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)CC=C
Name:5-acetamido-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-yl-D-glycero-D-galacto-non-2-enonic acid;
5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-yl-D-glycero-D-galacto-non-2-enonic acid
ChEMBL: CHEMBL1235723
ZINC: ZINC000058649677
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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