Chemical Components in the PDB

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18Q : Summary

Code

18Q

One-letter code

U

Molecule name

2'-deoxy-5-[(thiophen-2-ylmethyl)carbamoyl]uridine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-5-[(thiophen-2-ylmethyl)carbamoyl]uridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2R,3S,5R)-5-[2,4-bis(oxidanylidene)-5-(thiophen-2-ylmethylcarbamoyl)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C15 H18 N3 O9 P S

Formal charge

0

Molecular weight

447.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1sccc1)C2=CN(C(=O)NC2=O)C3OC(COP(=O)(O)O)C(O)C3
SMILES CACTVS 3.370 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3sccc3)C(=O)NC2=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)CNC(=O)C2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3sccc3)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)CNC(=O)C2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C15H18N3O9PS/c19-10-4-12(27-11(10)7-26-28(23,24)25)18-6-9(14(21)17-15(18)22)13(20)16-5-8-2-1-3-29-8/h1-3,6,10-12,19H,4-5,7H2,(H,16,20)(H,17,21,22)(H2,23,24,25)/t10-,11+,12+/m0/s1

IUPAC InChI key

OUBFLYZWEMDJOL-QJPTWQEYSA-N
18Q

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

DU

Defined at

2012-11-07

Last modified at

2012-11-16

Status

Released

Obsoleted

Not Assigned