Chemical Components in the PDB

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6US : Summary

Code

6US

One-letter code

X

Molecule name

[(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-yl)ethyl]phosphonamidic acid

Synonyms

TpAra-Ad

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 [(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-yl)ethyl]phosphonamidic acid

Formula

C20 H24 N7 O6 P

Formal charge

0

Molecular weight

489.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)NCCc4c[nH]c5ccccc45)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.5 c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O

IUPAC InChI

InChI=1S/C20H24N7O6P/c21-18-15-19(24-9-23-18)27(10-25-15)20-17(29)16(28)14(33-20)8-32-34(30,31)26-6-5-11-7-22-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-17,20,22,28-29H,5-6,8H2,(H2,21,23,24)(H2,26,30,31)/t14-,16-,17+,20-/m1/s1

IUPAC InChI key

QUYHGTZYKXLUHM-DFYYWFRZSA-N
6US

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-28

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned