Chemical Components in the PDB

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BIS : Summary

Code

BIS

One-letter code

X

Molecule name

1,1,5,5-TETRAFLUOROPHOSPHOPENTYLPHOSPHONIC ACID ADENYLATE ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-[(R)-hydroxy{[(R)-hydroxy(1,1,5,5-tetrafluoro-5-phosphonopentyl)phosphoryl]oxy}phosphoryl]adenosine
OpenEye OEToolkits 1.5.0 [5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-1,1,5,5-tetrafluoro-pentyl]phosphonic acid

Formula

C15 H22 F4 N5 O12 P3

Formal charge

0

Molecular weight

633.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(P(=O)(O)O)CCCC(F)(F)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C(F)(F)CCCC(F)(F)[P](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C(CCCC(F)(F)P(=O)(O)O)(F)F)O)O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)C(F)(F)CCCC(F)(F)[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(C(CCCC(F)(F)P(=O)(O)O)(F)F)O)O)O)N

IUPAC InChI

InChI=1S/C15H22F4N5O12P3/c16-14(17,37(27,28)29)2-1-3-15(18,19)38(30,31)36-39(32,33)34-4-7-9(25)10(26)13(35-7)24-6-23-8-11(20)21-5-22-12(8)24/h5-7,9-10,13,25-26H,1-4H2,(H,30,31)(H,32,33)(H2,20,21,22)(H2,27,28,29)/t7-,9-,10-,13-/m1/s1

IUPAC InChI key

VWQBAZQMKBHYJA-QYVSTXNMSA-N
BIS

wwPDB Information

Atom count

61 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned