Chemical Components in the PDB

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TR5 : Summary

Code

TR5

One-letter code

X

Molecule name

5-methyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine

Synonyms

Triciribine phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 5-methyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine

Formula

C13 H17 N6 O7 P

Formal charge

0

Molecular weight

400.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC4OC(n1cc2C(=NN(c3ncnc1c23)C)N)C(O)C4O
SMILES CACTVS 3.370 CN1N=C(N)c2cn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c4ncnc1c24
SMILES OpenEye OEToolkits 1.7.6 CN1c2c3c(cn(c3ncn2)C4C(C(C(O4)COP(=O)(O)O)O)O)C(=N1)N
Canonical SMILES CACTVS 3.370 CN1N=C(N)c2cn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ncnc1c24
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1c2c3c(cn(c3ncn2)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C(=N1)N

IUPAC InChI

InChI=1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1

IUPAC InChI key

URLYINUFLXOMHP-HTVVRFAVSA-N
TR5

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-13

Last modified at

2012-12-28

Status

Released

Obsoleted

Not Assigned