Chemical Components in the PDB

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C4F : Summary

Code

C4F

One-letter code

X

Molecule name

3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine
OpenEye OEToolkits 1.5.0 3-[(3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine

Formula

C15 H14 N2 O

Formal charge

0

Molecular weight

238.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cccc2c1ncc2Cc3cccc(OC)c3
SMILES CACTVS 3.341 COc1cccc(Cc2c[nH]c3ncccc23)c1
SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1)Cc2c[nH]c3c2cccn3
Canonical SMILES CACTVS 3.341 COc1cccc(Cc2c[nH]c3ncccc23)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1)Cc2c[nH]c3c2cccn3

IUPAC InChI

InChI=1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)

IUPAC InChI key

GHQCCHWTDLTMJT-UHFFFAOYSA-N
C4F

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned