Chemical Components in the PDB

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831 : Summary

Code

831

One-letter code

X

Molecule name

N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 11.02 N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.6.1 N-[3-[3-[4-(dimethylaminomethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

Formula

C29 H24 F3 N5 O

Formal charge

0

Molecular weight

515.529 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 FC(F)(F)c1cccc(c1)C(=O)Nc5cccc(c2ccnc3c(cnn23)c4ccc(cc4)CN(C)C)c5
SMILES CACTVS 3.352 CN(C)Cc1ccc(cc1)c2cnn3c(ccnc23)c4cccc(NC(=O)c5cccc(c5)C(F)(F)F)c4
SMILES OpenEye OEToolkits 1.7.0 CN(C)Cc1ccc(cc1)c2cnn3c2nccc3c4cccc(c4)NC(=O)c5cccc(c5)C(F)(F)F
Canonical SMILES CACTVS 3.352 CN(C)Cc1ccc(cc1)c2cnn3c(ccnc23)c4cccc(NC(=O)c5cccc(c5)C(F)(F)F)c4
Canonical SMILES OpenEye OEToolkits 1.7.0 CN(C)Cc1ccc(cc1)c2cnn3c2nccc3c4cccc(c4)NC(=O)c5cccc(c5)C(F)(F)F

IUPAC InChI

InChI=1S/C29H24F3N5O/c1-36(2)18-19-9-11-20(12-10-19)25-17-34-37-26(13-14-33-27(25)37)21-5-4-8-24(16-21)35-28(38)22-6-3-7-23(15-22)29(30,31)32/h3-17H,18H2,1-2H3,(H,35,38)

IUPAC InChI key

AIWJVLQNYNCDSL-UHFFFAOYSA-N
831

wwPDB Information

Atom count

62 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned