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BioLiP

PDB CCD ID: 0LP
Number of entries in BioLiP: 1
Chemical formula: C20 H25 N O8
InChI: InChI=1S/C20H25NO8/c1-11(23)21-15-16(25)13(9-5-8-12-6-3-2-4-7-12)18(20(27)28)29-19(15)17(26)14(24)10-22/h2-8,14-17,19,22,24-26H,9-10H2,1H3,(H,21,23)(H,27,28)/b8-5+/t14-,15-,16+,17+,19-/m1/s1
InChIKey: LRXKGKMIXXSWGY-KXNCHKOWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CC=Cc2ccccc2)O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@@H](O)[C@H](O)CO)C(O)=O)C/C=C/c2ccccc2
CACTVS 3.385CC(=O)N[CH]1[CH](O)C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)CC=Cc2ccccc2
ACDLabs 12.01CC(=O)NC1C(O)C(=C(OC1C(O)C(O)CO)C(O)=O)C[C@H]=Cc2ccccc2
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1[C@H](C(=C(O[C@H]1[C@H]([C@@H](CO)O)O)C(=O)O)C/C=C/c2ccccc2)O
Name:5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid;
5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid
ZINC: ZINC000095920948
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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