Chemical Components in the PDB

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FQM : Summary

Code

FQM

One-letter code

X

Molecule name

5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 2.0.6 5-[[5-(6-azanylpyridin-2-yl)-2-chloranyl-phenyl]carbonylamino]-1-phenyl-pyrazole-3-carboxamide

Formula

C22 H17 Cl N6 O2

Formal charge

0

Molecular weight

432.862 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(cc1)n2c(cc(C(=O)N)n2)NC(c3cc(ccc3Cl)c4cccc(n4)N)=O
SMILES CACTVS 3.385 NC(=O)c1cc(NC(=O)c2cc(ccc2Cl)c3cccc(N)n3)n(n1)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)n2c(cc(n2)C(=O)N)NC(=O)c3cc(ccc3Cl)c4cccc(n4)N
Canonical SMILES CACTVS 3.385 NC(=O)c1cc(NC(=O)c2cc(ccc2Cl)c3cccc(N)n3)n(n1)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)n2c(cc(n2)C(=O)N)NC(=O)c3cc(ccc3Cl)c4cccc(n4)N

IUPAC InChI

InChI=1S/C22H17ClN6O2/c23-16-10-9-13(17-7-4-8-19(24)26-17)11-15(16)22(31)27-20-12-18(21(25)30)28-29(20)14-5-2-1-3-6-14/h1-12H,(H2,24,26)(H2,25,30)(H,27,31)

IUPAC InChI key

YVUMGRGBUXDTQI-UHFFFAOYSA-N
FQM

wwPDB Information

Atom count

48 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-13

Last modified at

2018-04-27

Status

Released

Obsoleted

Not Assigned