GRC

5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine

Created:	2012-06-06
Last modified:	2012-06-06

Find Related PDB Entry
1 entries where GRC 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	49
Chiral Atom Count	4
Bond Count	51
Aromatic Bond Count	5

2D diagram of GRC

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine
Systematic Name (OpenEye OEToolkits)	[(R)-[[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]-chloranyl-methyl]phosphonic acid
Formula	C₁₁ H₁₇ Cl N₅ O₁₂ P₃
Molecular Weight	539.653
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)C(Cl)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
SMILES	CACTVS	3.370	NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](Cl)[P](O)(O)=O)O3
SMILES	OpenEye OEToolkits	1.7.6	c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)Cl)O)O)N=C(NC2=O)N
Canonical SMILES	CACTVS	3.370	NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@H](Cl)[P](O)(O)=O)O3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)([C@@H](P(=O)(O)O)Cl)O)O)N=C(NC2=O)N
InChI	InChI	1.03	InChI=1S/C11H17ClN5O12P3/c12-10(30(20,21)22)31(23,24)29-32(25,26)27-2-5-4(18)1-6(28-5)17-3-14-7-8(17)15-11(13)16-9(7)19/h3-6,10,18H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,5+,6+,10+/m0/s1
InChIKey	InChI	1.03	GBPRSSRXOIDBNV-AVAJSQPUSA-N

Related Resource References

Resource Name	Reference
PubChem	57149565, 135566699

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.