Chemical Components in the PDB

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XKF : Summary

Code

XKF

One-letter code

X

Molecule name

5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl N2-methyl-2-aminoethenoadenosine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{R})-5-[5-(methylamino)imidazo[2,1-f]purin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate

Formula

C24 H26 N8 O5

Formal charge

0

Molecular weight

506.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1nc2n(cnc2c3nccn13)[CH]4O[CH](COC(=O)NCCc5c[nH]c6ccccc56)[CH](O)[CH]4O
SMILES OpenEye OEToolkits 2.0.7 CNc1nc2c(c3n1ccn3)ncn2C4C(C(C(O4)COC(=O)NCCc5c[nH]c6c5cccc6)O)O
Canonical SMILES CACTVS 3.385 CNc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](COC(=O)NCCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1nc2c(c3n1ccn3)ncn2[C@H]4[C@@H]([C@@H]([C@H](O4)COC(=O)NCCc5c[nH]c6c5cccc6)O)O

IUPAC InChI

InChI=1S/C24H26N8O5/c1-25-23-30-21-17(20-26-8-9-31(20)23)29-12-32(21)22-19(34)18(33)16(37-22)11-36-24(35)27-7-6-13-10-28-15-5-3-2-4-14(13)15/h2-5,8-10,12,16,18-19,22,28,33-34H,6-7,11H2,1H3,(H,25,30)(H,27,35)/t16-,18-,19-,22-/m1/s1

IUPAC InChI key

CBOHRQLNXCBGQM-WGQQHEPDSA-N
XKF

wwPDB Information

Atom count

63 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-07

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned