Chemical Components in the PDB

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B91 : Summary

Code

B91

One-letter code

X

Molecule name

3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 11.02 3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
OpenEye OEToolkits 1.6.1 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

Formula

C29 H25 F3 N8 O

Formal charge

0

Molecular weight

558.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 FC(F)(F)c2cc(cc(n1cc(nc1)C)c2)NC(=O)c3cc(c(cc3)C)\C=C\n4c5ncnc(c5nc4)NC6CC6
SMILES CACTVS 3.352 Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(C=Cn4cnc5c(NC6CC6)ncnc45)c3)cc(c2)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1C=Cn2cnc3c2ncnc3NC4CC4)C(=O)Nc5cc(cc(c5)n6cc(nc6)C)C(F)(F)F
Canonical SMILES CACTVS 3.352 Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5c(NC6CC6)ncnc45)c3)cc(c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1/C=C/n2cnc3c2ncnc3NC4CC4)C(=O)Nc5cc(cc(c5)n6cc(nc6)C)C(F)(F)F

IUPAC InChI

InChI=1S/C29H25F3N8O/c1-17-3-4-20(9-19(17)7-8-39-16-36-25-26(37-22-5-6-22)33-14-34-27(25)39)28(41)38-23-10-21(29(30,31)32)11-24(12-23)40-13-18(2)35-15-40/h3-4,7-16,22H,5-6H2,1-2H3,(H,38,41)(H,33,34,37)/b8-7+

IUPAC InChI key

XQBYDVRVYRYLCH-BQYQJAHWSA-N
B91

wwPDB Information

Atom count

66 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned