Chemical Components in the PDB

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74W : Summary

Code

74W

One-letter code

X

Molecule name

1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]thiourea

Synonyms

(THIO)UREA-BETA-DEOXYTHYMIDINE DERIVATIVE

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-({[4-chloro-3-(trifluoromethyl)phenyl]carbamothioyl}amino)-2',5'-dideoxy-3,4-dihydrothymidine
OpenEye OEToolkits 1.9.2 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]thiourea

Formula

C18 H18 Cl F3 N4 O4 S

Formal charge

0

Molecular weight

478.873 Da

SMILES

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

IUPAC InChI

InChI=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

IUPAC InChI key

IJDGQXGQAWBJEG-BFHYXJOUSA-N
74W

wwPDB Information

Atom count

49 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-24

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned