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BioLiP

PDB CCD ID: ZEB
Number of entries in BioLiP: 1
Chemical formula: C9 H14 N2 O6
InChI: InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4-8,12-15H,3H2,(H,10,16)/t4-,5-,6-,7-,8-/m1/s1
InChIKey: LUOTYVSEHPPZEM-FMDGEEDCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C[C@@H](O)NC2=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1O)C2C(C(C(O2)CO)O)O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N[C@@H]1O)C2[C@@H]([C@@H]([C@H](O2)CO)O)O
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O)N2C=C[CH](O)NC2=O
ACDLabs 10.04O=C1NC(O)C=CN1C2OC(C(O)C2O)CO
Name:4-HYDROXY-3,4-DIHYDRO-ZEBULARINE
ZINC: ZINC000005835192
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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