Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

WFW : Summary

Code

WFW

One-letter code

X

Molecule name

benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 (phenylmethyl) ~{N}-[2-[6-[2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)ethylcarbamoyl]-5-oxidanyl-4-oxidanylidene-1~{H}-pyrimidin-2-yl]propan-2-yl]carbamate

Formula

C24 H26 N8 O5

Formal charge

0

Molecular weight

506.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCc1ccccc1)NC(C)(C)C1=NC(=O)C(O)=C(N1)C(=O)NCCn1ccc2c(N)ncnc21
SMILES CACTVS 3.385 CC(C)(NC(=O)OCc1ccccc1)C2=NC(=O)C(=C(N2)C(=O)NCCn3ccc4c(N)ncnc34)O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C1=NC(=O)C(=C(N1)C(=O)NCCn2ccc3c2ncnc3N)O)NC(=O)OCc4ccccc4
Canonical SMILES CACTVS 3.385 CC(C)(NC(=O)OCc1ccccc1)C2=NC(=O)C(=C(N2)C(=O)NCCn3ccc4c(N)ncnc34)O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C1=NC(=O)C(=C(N1)C(=O)NCCn2ccc3c2ncnc3N)O)NC(=O)OCc4ccccc4

IUPAC InChI

InChI=1S/C24H26N8O5/c1-24(2,31-23(36)37-12-14-6-4-3-5-7-14)22-29-16(17(33)21(35)30-22)20(34)26-9-11-32-10-8-15-18(25)27-13-28-19(15)32/h3-8,10,13,33H,9,11-12H2,1-2H3,(H,26,34)(H,31,36)(H2,25,27,28)(H,29,30,35)

IUPAC InChI key

NCRFYYQIIFPHLD-UHFFFAOYSA-N
WFW

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

2022-09-07

Last modified at

2022-09-30

Status

Released

Obsoleted

Not Assigned