Chemical Components in the PDB

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1MB : Summary

Code

1MB

One-letter code

X

Molecule name

1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one
OpenEye OEToolkits 1.7.6 1-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-(trifluoromethyl)pyridin-2-yl]oxy-quinazolin-4-one

Formula

C21 H12 F5 N3 O2

Formal charge

0

Molecular weight

433.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c4cccnc4Oc3ccc1c(C(=O)N=CN1Cc2ccc(F)cc2F)c3
SMILES CACTVS 3.370 Fc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc23)c(F)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(nc1)Oc2ccc3c(c2)C(=O)N=CN3Cc4ccc(cc4F)F)C(F)(F)F
Canonical SMILES CACTVS 3.370 Fc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc23)c(F)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(nc1)Oc2ccc3c(c2)C(=O)N=CN3Cc4ccc(cc4F)F)C(F)(F)F

IUPAC InChI

InChI=1S/C21H12F5N3O2/c22-13-4-3-12(17(23)8-13)10-29-11-28-19(30)15-9-14(5-6-18(15)29)31-20-16(21(24,25)26)2-1-7-27-20/h1-9,11H,10H2

IUPAC InChI key

SWXDHFLZCMRYEP-UHFFFAOYSA-N
1MB

wwPDB Information

Atom count

43 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-26

Last modified at

2013-06-07

Status

Released

Obsoleted

Not Assigned