Chemical Components in the PDB

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F8E : Summary

Code

F8E

One-letter code

X

Molecule name

methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate
OpenEye OEToolkits 1.7.6 methyl 2-bromanyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate

Formula

C14 H11 Br N4 O2

Formal charge

0

Molecular weight

347.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)c1cc(ccc1Br)Nc2ncnc3c2ccn3
SMILES CACTVS 3.370 COC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br
SMILES OpenEye OEToolkits 1.7.6 COC(=O)c1cc(ccc1Br)Nc2c3cc[nH]c3ncn2
Canonical SMILES CACTVS 3.370 COC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br
Canonical SMILES OpenEye OEToolkits 1.7.6 COC(=O)c1cc(ccc1Br)Nc2c3cc[nH]c3ncn2

IUPAC InChI

InChI=1S/C14H11BrN4O2/c1-21-14(20)10-6-8(2-3-11(10)15)19-13-9-4-5-16-12(9)17-7-18-13/h2-7H,1H3,(H2,16,17,18,19)

IUPAC InChI key

YHDDNFHODNKNQV-UHFFFAOYSA-N
F8E

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-18

Last modified at

2013-09-20

Status

Released

Obsoleted

Not Assigned