Chemical Components in the PDB

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CU4 : Summary

Code

CU4

One-letter code

X

Molecule name

1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 2.0.6 1-(4-cyanophenyl)-~{N}-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carboxamide

Formula

C24 H17 F N4 O3 S

Formal charge

0

Molecular weight

460.48 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CS(c1ccc(cc1)c3c(cn(c2ccc(cc2)C#N)n3)C(=O)Nc4cc(ccc4)F)(=O)=O
SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O)Nc3cccc(F)c3)c4ccc(cc4)C#N
SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc(c4)F
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O)Nc3cccc(F)c3)c4ccc(cc4)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc(c4)F

IUPAC InChI

InChI=1S/C24H17FN4O3S/c1-33(31,32)21-11-7-17(8-12-21)23-22(24(30)27-19-4-2-3-18(25)13-19)15-29(28-23)20-9-5-16(14-26)6-10-20/h2-13,15H,1H3,(H,27,30)

IUPAC InChI key

ZUWUBCCXJATTTE-UHFFFAOYSA-N
CU4

wwPDB Information

Atom count

50 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-02

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned