Chemical Components in the PDB

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2JU : Summary

Code

2JU

One-letter code

X

Molecule name

2'-deoxy-5-[(naphthalen-1-ylmethyl)carbamoyl]uridine 5'-(dihydrogen phosphate)

Systematic names

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

Formula

C21 H22 N3 O9 P

Formal charge

0

Molecular weight

491.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC4OC(N3C(=O)NC(=O)C(C(=O)NCc2c1ccccc1ccc2)=C3)CC4O
SMILES CACTVS 3.385 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3cccc4ccccc34)C(=O)NC2=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cccc2CNC(=O)C3=CN(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3cccc4ccccc34)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cccc2CNC(=O)C3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C21H22N3O9P/c25-16-8-18(33-17(16)11-32-34(29,30)31)24-10-15(20(27)23-21(24)28)19(26)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,10,16-18,25H,8-9,11H2,(H,22,26)(H,23,27,28)(H2,29,30,31)/t16-,17+,18+/m0/s1

IUPAC InChI key

WFMYBIOITHHLFG-RCCFBDPRSA-N
2JU

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-12

Last modified at

2014-01-17

Status

Released

Obsoleted

Not Assigned