Chemical Components in the PDB

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F6J : Summary

Code

F6J

One-letter code

X

Molecule name

2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
OpenEye OEToolkits 2.0.6 2-(2-methylpropyl)-4-(5-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid

Formula

C24 H22 N2 O2

Formal charge

0

Molecular weight

370.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(Cc1c(ccc(c1)c2cnc3ncc(cc23)c4ccccc4)C(O)=O)C
SMILES CACTVS 3.385 CC(C)Cc1cc(ccc1C(O)=O)c2c[nH]c3ncc(cc23)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 CC(C)Cc1cc(ccc1C(=O)O)c2c[nH]c3c2cc(cn3)c4ccccc4
Canonical SMILES CACTVS 3.385 CC(C)Cc1cc(ccc1C(O)=O)c2c[nH]c3ncc(cc23)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)Cc1cc(ccc1C(=O)O)c2c[nH]c3c2cc(cn3)c4ccccc4

IUPAC InChI

InChI=1S/C24H22N2O2/c1-15(2)10-18-11-17(8-9-20(18)24(27)28)22-14-26-23-21(22)12-19(13-25-23)16-6-4-3-5-7-16/h3-9,11-15H,10H2,1-2H3,(H,25,26)(H,27,28)

IUPAC InChI key

PGBYHFSGSTUFFN-UHFFFAOYSA-N
F6J

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-05

Last modified at

2018-03-29

Status

Released

Obsoleted

Not Assigned