Chemical Components in the PDB

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YG : Summary

Code

YG

One-letter code

G

Molecule name

WYBUTOSINE

Synonyms

Y-BASE
1H-IMIDAZO(1,2-ALPHA)PURINE-7-BUTANOIC ACID,4,9-DIHYDRO-ALPHA-((METHOXYCARBONYL)AMINO)-4,6-DIMETHYL-9-OXO-METHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 7-{(3R)-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl}-4,6-dimethyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one
OpenEye OEToolkits 1.5.0 methyl (2R)-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxo-imidazo[3,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate

Formula

C21 H29 N6 O12 P

Formal charge

0

Molecular weight

588.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)C(NC(=O)OC)CCc3c(nc4N(c1c(ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)n34)C)C
SMILES CACTVS 3.341 COC(=O)N[CH](CCc1n2C(=O)c3ncn([CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O)c3N(C)c2nc1C)C(=O)OC
SMILES OpenEye OEToolkits 1.5.0 Cc1c(n2c(n1)N(c3c(ncn3C4C(C(C(O4)COP(=O)(O)O)O)O)C2=O)C)CCC(C(=O)OC)NC(=O)OC
Canonical SMILES CACTVS 3.341 COC(=O)N[C@H](CCc1n2C(=O)c3ncn([C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O)c3N(C)c2nc1C)C(=O)OC
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(n2c(n1)N(c3c(ncn3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C2=O)C)CC[C@H](C(=O)OC)NC(=O)OC

IUPAC InChI

InChI=1S/C21H29N6O12P/c1-9-11(6-5-10(19(31)36-3)24-21(32)37-4)27-17(30)13-16(25(2)20(27)23-9)26(8-22-13)18-15(29)14(28)12(39-18)7-38-40(33,34)35/h8,10,12,14-15,18,28-29H,5-7H2,1-4H3,(H,24,32)(H2,33,34,35)/t10-,12-,14-,15-,18-/m1/s1

IUPAC InChI key

WOMRPCAFQVCGCI-DPHITLOKSA-N
YG

wwPDB Information

Atom count

69 (40 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

G

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned