SCT

(SOUTH)-METHANOCARBA-THYMIDINE

Created: 2003-04-03
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count34
Chiral Atom Count4
Bond Count36
Aromatic Bond Count0
2D diagram of SCT
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Chemical Component Summary

Name(SOUTH)-METHANOCARBA-THYMIDINE
Systematic Name (OpenEye OEToolkits)1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-5-methyl-pyrimidine-2,4-dione
FormulaC12 H16 N2 O4
Molecular Weight252.266
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C1C(=CN(C(=O)N1)C32C(C(CO)C(O)C2)C3)C
SMILESCACTVS3.341CC1=CN(C(=O)NC1=O)[C]23C[CH](O)[CH](CO)[CH]2C3
SMILESOpenEye OEToolkits1.5.0CC1=CN(C(=O)NC1=O)C23CC2C(C(C3)O)CO
Canonical SMILESCACTVS3.341 CC1=CN(C(=O)NC1=O)[C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3
Canonical SMILESOpenEye OEToolkits1.5.0 CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)CO
InChIInChI1.03 InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1
InChIKeyInChI1.03 XRMLXZVSFIBRRJ-PEFMBERDSA-N

Drug Info: DrugBank

DrugBank IDDB02921 
Name(South)-Methanocarba-Thymidine
Groups experimental
Synonyms
  • (South)-methanocarbathymidine
  • (South)-Methanocarba-Thymidine

Drug Targets

NameTarget SequencePharmacological ActionActions
Thymidine kinase, cytosolicMSCINLPTVLPGSPSKTRGQIQVILGPMFSGKSTELMRRVRRFQIAQYKC...unknowninhibitor
Thymidine kinaseMASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLL...unknowninhibitor
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 447628
ChEBI CHEBI:45586
CCDC/CSD YESMIS