Chemical Components in the PDB

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DU2 : Summary

Code

DU2

One-letter code

X

Molecule name

2',5'-dideoxy-5'-{[(R)-(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]amino}uridine

Systematic names

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

Formula

C20 H23 N5 O4

Formal charge

0

Molecular weight

397.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CNC(c3ccccc3)c4nccn4C
SMILES CACTVS 3.370 Cn1ccnc1[CH](NC[CH]2O[CH](C[CH]2O)N3C=CC(=O)NC3=O)c4ccccc4
SMILES OpenEye OEToolkits 1.7.2 Cn1ccnc1C(c2ccccc2)NCC3C(CC(O3)N4C=CC(=O)NC4=O)O
Canonical SMILES CACTVS 3.370 Cn1ccnc1[C@H](NC[C@H]2O[C@H](C[C@@H]2O)N3C=CC(=O)NC3=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.2 Cn1ccnc1C(c2ccccc2)NC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=O)NC4=O)O

IUPAC InChI

InChI=1S/C20H23N5O4/c1-24-10-8-21-19(24)18(13-5-3-2-4-6-13)22-12-15-14(26)11-17(29-15)25-9-7-16(27)23-20(25)28/h2-10,14-15,17-18,22,26H,11-12H2,1H3,(H,23,27,28)/t14-,15+,17+,18?/m0/s1

IUPAC InChI key

KPWKGDCQLFIJMC-URHIDPGUSA-N
DU2

wwPDB Information

Atom count

52 (29 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