Chemical Components in the PDB

pdbe.org/chem
spacer

6K6 : Summary

Code

6K6

One-letter code

X

Molecule name

N-(furan-2-ylmethyl)adenosine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(furan-2-ylmethyl)adenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5R)-5-[6-(furan-2-ylmethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C15 H18 N5 O8 P

Formal charge

0

Molecular weight

427.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NCc3occc3)C(O)C4O
SMILES CACTVS 3.370 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NCc4occc4)ncnc23
SMILES OpenEye OEToolkits 1.7.6 c1cc(oc1)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.370 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NCc4occc4)ncnc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(oc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C15H18N5O8P/c21-11-9(5-27-29(23,24)25)28-15(12(11)22)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-26-8/h1-3,6-7,9,11-12,15,21-22H,4-5H2,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1

IUPAC InChI key

WDFCXEWULSQTFC-SDBHATRESA-N
6K6

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-10

Last modified at

2014-01-31

Status

Released

Obsoleted

Not Assigned