Chemical Components in the PDB

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M37 : Summary

Code

M37

One-letter code

X

Molecule name

1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 1.7.0 2-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Formula

C24 H19 F4 N5 O3 S

Formal charge

0

Molecular weight

533.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1ccccc1c2ccc(c(F)c2)NC(=O)c4cc(nn4c3c(cccc3)CN)C(F)(F)F
SMILES CACTVS 3.370 NCc1ccccc1n2nc(cc2C(=O)Nc3ccc(cc3F)c4ccccc4[S](N)(=O)=O)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)CN)n2c(cc(n2)C(F)(F)F)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)N
Canonical SMILES CACTVS 3.370 NCc1ccccc1n2nc(cc2C(=O)Nc3ccc(cc3F)c4ccccc4[S](N)(=O)=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)CN)n2c(cc(n2)C(F)(F)F)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)N

IUPAC InChI

InChI=1S/C24H19F4N5O3S/c25-17-11-14(16-6-2-4-8-21(16)37(30,35)36)9-10-18(17)31-23(34)20-12-22(24(26,27)28)32-33(20)19-7-3-1-5-15(19)13-29/h1-12H,13,29H2,(H,31,34)(H2,30,35,36)

IUPAC InChI key

TYPXEIGMGZWOGB-UHFFFAOYSA-N
M37

wwPDB Information

Atom count

56 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned