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BioLiP

PDB CCD ID: GEO
Number of entries in BioLiP: 9
Chemical formula: C9 H11 F2 N3 O4
InChI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
InChIKey: SDUQYLNIPVEERB-QPPQHZFASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)C2(F)F
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2(F)F)CO
Name:GEMCITABINE;
2',2'-DIFLUORODEOXYCYTIDINE
ChEMBL: CHEMBL888
DrugBank: DB00441
ZINC: ZINC000018279854
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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