Chemical Components in the PDB

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6F2 : Summary

Code

6F2

One-letter code

X

Molecule name

[3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 [3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone

Formula

C27 H28 Cl N9 O

Formal charge

0

Molecular weight

530.024 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)c2cccc(Cn3cc(cn3)c4c(Cl)cnc5[nH]c(nc45)c6cn(C)nc6C)c2
SMILES OpenEye OEToolkits 1.7.6 Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5cccc(c5)C(=O)N6CCN(CC6)C
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)c2cccc(Cn3cc(cn3)c4c(Cl)cnc5[nH]c(nc45)c6cn(C)nc6C)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5cccc(c5)C(=O)N6CCN(CC6)C

IUPAC InChI

InChI=1S/C27H28ClN9O/c1-17-21(16-35(3)33-17)25-31-24-23(22(28)13-29-26(24)32-25)20-12-30-37(15-20)14-18-5-4-6-19(11-18)27(38)36-9-7-34(2)8-10-36/h4-6,11-13,15-16H,7-10,14H2,1-3H3,(H,29,31,32)

IUPAC InChI key

MBQJFWXFLPQAID-UHFFFAOYSA-N
6F2

wwPDB Information

Atom count

66 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-24

Last modified at

2015-08-28

Status

Released

Obsoleted

Not Assigned