Chemical Components in the PDB

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2UJ : Summary

Code

2UJ

One-letter code

X

Molecule name

N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 1.9.2 [[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-[6-oxidanylidene-2-[3-(propanoylamino)propylamino]-3H-purin-9-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Formula

C16 H27 N6 O15 P3

Formal charge

0

Molecular weight

636.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=NC2=O)NCCCNC(=O)CC)C(O)C3O
SMILES CACTVS 3.385 CCC(=O)NCCCNC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c2N1
SMILES OpenEye OEToolkits 1.9.2 CCC(=O)NCCCNC1=NC(=O)c2c(n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N1
Canonical SMILES CACTVS 3.385 CCC(=O)NCCCNC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2N1
Canonical SMILES OpenEye OEToolkits 1.9.2 CCC(=O)NCCCNC1=NC(=O)c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N1

IUPAC InChI

InChI=1S/C16H27N6O15P3/c1-2-9(23)17-4-3-5-18-16-20-13-10(14(26)21-16)19-7-22(13)15-12(25)11(24)8(35-15)6-34-39(30,31)37-40(32,33)36-38(27,28)29/h7-8,11-12,15,24-25H,2-6H2,1H3,(H,17,23)(H,30,31)(H,32,33)(H2,27,28,29)(H2,18,20,21,26)/t8-,11-,12-,15-/m1/s1

IUPAC InChI key

KIAPQLNGDDMAAR-PMXXHBEXSA-N
2UJ

wwPDB Information

Atom count

67 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-08

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned