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- ChemComp-74X: 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 74X
NameName: 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxol
Synonyms: (THIO)UREA-ALPHA-DEOXYTHYMIDINE DERIVATIVE

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Chemical information

Composition
Formula: C18H18ClF3N4O4S / Number of atoms: 49 / Formula weight: 478.873 / Formal charge: 0
Others

2yog

Type: non-polymer / PDB classification: HETAIN / Three letter code: 74X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YOG
History
Create componentOct 24, 2012
Initial releaseJul 24, 2013
Modify descriptorSep 5, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01FC(F)(F)c1cc(ccc1Cl)NC(=S)NCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3O
CACTVS 3.385CC1=CN([CH]2C[CH](O)[CH](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)C(=O)NC1=O
OpenEye OEToolkits 1.9.2CC1=CN(C(=O)NC1=O)C2CC(C(O2)CNC(=S)Nc3ccc(c(c3)C(F)(F)F)Cl)O

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SMILES CANONICAL

CACTVS 3.385CC1=CN([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)C(=O)NC1=O
OpenEye OEToolkits 1.9.2CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O2)CNC(=S)Nc3ccc(c(c3)C(F)(F)F)Cl)O

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InChI

InChI 1.03InChI=1S/C18H18ClF3N4O4S/c1-8-7-26(17(29)25-15(8)28)14-5-12(27)13(30-14)6-23-16(31)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,31)(H,25,28,29)/t12-,13+,14-/m0/s1

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InChIKey

InChI 1.03IJDGQXGQAWBJEG-MJBXVCDLSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-({[4-chloro-3-(trifluoromethyl)phenyl]carbamothioyl}amino)-2',5'-dideoxy-3,4-dihydrothymidine
OpenEye OEToolkits 1.9.21-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]thiourea

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PDB entries

Showing all 1 items

PDB-2yog:
Plasmodium falciparum thymidylate kinase in complex with a (thio)urea- alpha-deoxythymidine inhibitor

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