Chemical Components in the PDB

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B9B : Summary

Code

B9B

One-letter code

G

Molecule name

6-propyl, guanosine-5'-monophosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-propoxy-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C13 H20 N5 O8 P

Formal charge

0

Molecular weight

405.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCOc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.6 CCCOc1c2c(nc(n1)N)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.385 CCCOc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCOc1c2c(nc(n1)N)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C13H20N5O8P/c1-2-3-24-11-7-10(16-13(14)17-11)18(5-15-7)12-9(20)8(19)6(26-12)4-25-27(21,22)23/h5-6,8-9,12,19-20H,2-4H2,1H3,(H2,14,16,17)(H2,21,22,23)/t6-,8-,9-,12-/m1/s1

IUPAC InChI key

BEBGGMIXLKQJTH-WOUKDFQISA-N
B9B

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

G

Defined at

2017-09-25

Last modified at

2019-04-29

Status

Released

Obsoleted

Not Assigned