Chemical Components in the PDB

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1TW : Summary

Code

1TW

One-letter code

X

Molecule name

2-amino-9-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-9-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 1.7.6 [(2R,3R,4S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-methylselanyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C11 H16 N5 O7 P Se

Formal charge

0

Molecular weight

440.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C([Se]C)C3O
SMILES CACTVS 3.370 C[Se][CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
SMILES OpenEye OEToolkits 1.7.6 C[Se]C1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 C[Se][C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N
Canonical SMILES OpenEye OEToolkits 1.7.6 C[Se][C@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C11H16N5O7PSe/c1-25-7-6(17)4(2-22-24(19,20)21)23-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7+,10-/m1/s1

IUPAC InChI key

VGEIDTKNQDSGED-UHTZMRCNSA-N
1TW

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-03

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned