Chemical Components in the PDB

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BH9 : Summary

Code

BH9

One-letter code

X

Molecule name

4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide
OpenEye OEToolkits 1.7.6 4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide

Formula

C21 H21 N5 O

Formal charge

0

Molecular weight

359.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(cc1)C(C)(C)C)Nc4nc3n(cc(c2cnnc2)cc3)c4
SMILES CACTVS 3.370 CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4
Canonical SMILES CACTVS 3.370 CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4

IUPAC InChI

InChI=1S/C21H21N5O/c1-21(2,3)17-7-4-14(5-8-17)20(27)25-18-13-26-12-15(6-9-19(26)24-18)16-10-22-23-11-16/h4-13H,1-3H3,(H,22,23)(H,25,27)

IUPAC InChI key

XBKNNPZVSZKDRB-UHFFFAOYSA-N
BH9

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-04

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned