Chemical Components in the PDB

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RGT : Summary

Code

RGT

One-letter code

X

Molecule name

2-amino-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-purin-6-yl 5-O-phosphono-beta-D-ribofuranoside

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-purin-6-yl 5-O-phosphono-beta-D-ribofuranoside
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-[2-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy-purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate

Formula

C15 H25 N5 O21 P4

Formal charge

0

Molecular weight

735.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(nc(nc12)N)OC3OC(C(O)C3O)COP(=O)(O)O)C(O)C4O
SMILES CACTVS 3.341 Nc1nc(O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c3ncn([CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]4O)c3n1
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)nc(nc2OC4C(C(C(O4)COP(=O)(O)O)O)O)N
Canonical SMILES CACTVS 3.341 Nc1nc(O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c3ncn([C@@H]4O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]4O)c3n1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)nc(nc2O[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)N

IUPAC InChI

InChI=1S/C15H25N5O21P4/c16-15-18-11-6(12(19-15)39-14-10(24)8(22)5(38-14)1-35-42(25,26)27)17-3-20(11)13-9(23)7(21)4(37-13)2-36-44(31,32)41-45(33,34)40-43(28,29)30/h3-5,7-10,13-14,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,16,18,19)(H2,25,26,27)(H2,28,29,30)/t4-,5-,7-,8-,9-,10-,13-,14+/m1/s1

IUPAC InChI key

CZRRKFZDNKXXKR-MHJQXXNXSA-N
RGT

wwPDB Information

Atom count

70 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-31

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned