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BioLiP

PDB CCD ID: BOE
Number of entries in BioLiP: 0
Chemical formula: C19 H25 N2 O10 P
InChI: InChI=1S/C19H25N2O10P/c1-12-9-21(19(24)20-17(12)23)18-16(15(22)14(31-18)11-30-32(25,26)27)29-8-7-28-10-13-5-3-2-4-6-13/h2-6,9,14-16,18,22H,7-8,10-11H2,1H3,(H,20,23,24)(H2,25,26,27)/t14-,15-,16-,18-/m1/s1
InChIKey: LZEOXHFYJVFRES-YFHUEUNASA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C3OC(C(O)C3OCCOCc2ccccc2)COP(=O)(O)O
CACTVS 3.341CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCCOCc3ccccc3)C(=O)NC1=O
CACTVS 3.341CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2OCCOCc3ccccc3)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCOCc3ccccc3
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCCOCc3ccccc3
Name:2'-O-[2-(BENZYLOXY)ETHYL] THYMIDINE-5'-MONOPHOSPHATE
ZINC: ZINC000058660488
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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