Chemical Components in the PDB

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KB7 : Summary

Code

KB7

One-letter code

X

Molecule name

5'-O-(ethylcarbamoyl)guanosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-(ethylcarbamoyl)guanosine
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-ethylcarbamate

Formula

C13 H18 N6 O6

Formal charge

0

Molecular weight

354.319 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1C(c3c(N=C1N)n(C2C(C(C(COC(=O)NCC)O2)O)O)cn3)=O
SMILES CACTVS 3.385 CCNC(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N
SMILES OpenEye OEToolkits 2.0.6 CCNC(=O)OCC1C(C(C(O1)n2cnc3c2N=C(NC3=O)N)O)O
Canonical SMILES CACTVS 3.385 CCNC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N
Canonical SMILES OpenEye OEToolkits 2.0.6 CCNC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=C(NC3=O)N)O)O

IUPAC InChI

InChI=1S/C13H18N6O6/c1-2-15-13(23)24-3-5-7(20)8(21)11(25-5)19-4-16-6-9(19)17-12(14)18-10(6)22/h4-5,7-8,11,20-21H,2-3H2,1H3,(H,15,23)(H3,14,17,18,22)/t5-,7-,8-,11-/m1/s1

IUPAC InChI key

UQGAPQHFXCJSGR-IOSLPCCCSA-N
KB7

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-19

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned