FCJ

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

Created:	2018-03-22
Last modified:	2018-07-18

Find Related PDB Entry
1 entries where FCJ is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	3
Bond Count	50
Aromatic Bond Count	10

2D diagram of FCJ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]adenosine
Systematic Name (OpenEye OEToolkits)	[[[(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
Molecular Weight	489.209
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	GSNPMYZTZSIIIC-XLPZGREQSA-N

Related Resource References

Resource Name	Reference
PubChem	23412759

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.