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BioLiP

PDB CCD ID: LTT
Number of entries in BioLiP: 2
Chemical formula: C8 H11 N3 O4
InChI: InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m0/s1
InChIKey: RXRGZNYSEHTMHC-BQBZGAKWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(OC(O1)CO)N2C=CC(=NC2=O)N
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(OC2)CO
OpenEye OEToolkits 1.5.0C1[C@H](O[C@H](O1)CO)N2C=CC(=NC2=O)N
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2CO[C@H](CO)O2
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2CO[CH](CO)O2
Name:4-AMINO-1-[(2S,4S)-2-(HYDROXYMETHYL)-1,3-DIOXOLAN-4-YL]PYRIMIDIN-2(1H)-ONE;
(-)-L-2',3'-DIDEOXY-3'-OXACYTIDINE;
TROXACITABINE;
TROXATYL
ChEMBL: CHEMBL359164
DrugBank: DB04961
ZINC: ZINC000001642845
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)(download the PDF file).
  • 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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