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DU4 : Summary

Code

DU4

One-letter code

X

Molecule name

2',5'-dideoxy-5'-[(diphenylmethyl)(methyl)amino]uridine

Systematic names

ProgramVersionName
ACDLabs 12.01 2',5'-dideoxy-5'-[(diphenylmethyl)(methyl)amino]uridine
OpenEye OEToolkits 1.7.2 1-[(2R,4S,5R)-5-[[(diphenylmethyl)-methyl-amino]methyl]-4-oxidanyl-oxolan-2-yl]pyrimidine-2,4-dione

Formula

C23 H25 N3 O4

Formal charge

0

Molecular weight

407.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CN(C(c3ccccc3)c4ccccc4)C
SMILES CACTVS 3.370 CN(C[CH]1O[CH](C[CH]1O)N2C=CC(=O)NC2=O)C(c3ccccc3)c4ccccc4
SMILES OpenEye OEToolkits 1.7.2 CN(CC1C(CC(O1)N2C=CC(=O)NC2=O)O)C(c3ccccc3)c4ccccc4
Canonical SMILES CACTVS 3.370 CN(C[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=O)NC2=O)C(c3ccccc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.2 C[N@](C[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O)O)C(c3ccccc3)c4ccccc4

IUPAC InChI

InChI=1S/C23H25N3O4/c1-25(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)15-19-18(27)14-21(30-19)26-13-12-20(28)24-23(26)29/h2-13,18-19,21-22,27H,14-15H2,1H3,(H,24,28,29)/t18-,19+,21+/m0/s1

IUPAC InChI key

GMULPQZINUAVEX-QKNQBKEWSA-N
DU4

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-10

Last modified at

2012-08-24

Status

Released

Obsoleted

Not Assigned