Chemical Components in the PDB

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DUZ : Summary

Code

DUZ

One-letter code

U

Molecule name

5-(benzylcarbamoyl)-2'-deoxyuridine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(benzylcarbamoyl)-2'-deoxyuridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2R,3S,5R)-5-[2,4-bis(oxidanylidene)-5-[(phenylmethyl)carbamoyl]pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C17 H20 N3 O9 P

Formal charge

0

Molecular weight

441.329 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC3OC(N2C(=O)NC(=O)C(C(=O)NCc1ccccc1)=C2)CC3O
SMILES CACTVS 3.370 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3ccccc3)C(=O)NC2=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)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)NCc3ccccc3)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)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/C17H20N3O9P/c21-12-6-14(29-13(12)9-28-30(25,26)27)20-8-11(16(23)19-17(20)24)15(22)18-7-10-4-2-1-3-5-10/h1-5,8,12-14,21H,6-7,9H2,(H,18,22)(H,19,23,24)(H2,25,26,27)/t12-,13+,14+/m0/s1

IUPAC InChI key

RDNHEZYEIYMTCG-BFHYXJOUSA-N
DUZ

wwPDB Information

Atom count

50 (30 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