Chemical Components in the PDB

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FCJ : Summary

Code

FCJ

One-letter code

X

Molecule name

2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]adenosine
OpenEye OEToolkits 2.0.6 [[[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methylphosphonic acid

Formula

C11 H18 N5 O11 P3

Formal charge

0

Molecular weight

489.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3n(C1OC(COP(=O)(O)OP(O)(CP(=O)(O)O)=O)C(C1)O)c2c(c(ncn2)N)n3
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)O3
SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)O3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)N

IUPAC InChI

InChI=1S/C11H18N5O11P3/c12-10-9-11(14-3-13-10)16(4-15-9)8-1-6(17)7(26-8)2-25-30(23,24)27-29(21,22)5-28(18,19)20/h3-4,6-8,17H,1-2,5H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/t6-,7+,8+/m0/s1

IUPAC InChI key

GSNPMYZTZSIIIC-XLPZGREQSA-N
FCJ

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-22

Last modified at

2018-07-13

Status

Released

Obsoleted

Not Assigned