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BioLiP

PDB CCD ID: SMT
Number of entries in BioLiP: 0
Chemical formula: C13 H21 N2 O9 P S
InChI: InChI=1S/C13H21N2O9PS/c1-7-5-15(13(18)14-11(7)17)12-10(22-3-4-26-2)9(16)8(24-12)6-23-25(19,20)21/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1
InChIKey: JQQIRBYIPIMLTK-DNRKLUKYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCCSC
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCSC
CACTVS 3.385CSCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O
ACDLabs 12.01P(=O)(O)(O)OCC1OC(C(C1O)OCCSC)N2C(=O)NC(=O)C(C)=C2
Name:2'-[(METHYLTHIO)ETHYLOXY]-THYMIDINE-5'-MONOPHOSPHATE
ZINC: ZINC000058638612
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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