Chemical Components in the PDB

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1NW : Summary

Code

1NW

One-letter code

X

Molecule name

3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.7.6 3-[4-oxidanylidene-1-[[2,4,6-tris(fluoranyl)phenyl]methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide

Formula

C28 H16 F6 N4 O3

Formal charge

0

Molecular weight

570.442 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c5c(C(=O)Nc1cccnc1)cccc5Oc4ccc2c(C(=O)N=CN2Cc3c(F)cc(F)cc3F)c4
SMILES CACTVS 3.370 Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(C(=O)Nc5cccnc5)c4C(F)(F)F)ccc23)c(F)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(F)F)C(=O)Nc5cccnc5
Canonical SMILES CACTVS 3.370 Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(C(=O)Nc5cccnc5)c4C(F)(F)F)ccc23)c(F)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(F)F)C(=O)Nc5cccnc5

IUPAC InChI

InChI=1S/C28H16F6N4O3/c29-15-9-21(30)20(22(31)10-15)13-38-14-36-26(39)19-11-17(6-7-23(19)38)41-24-5-1-4-18(25(24)28(32,33)34)27(40)37-16-3-2-8-35-12-16/h1-12,14H,13H2,(H,37,40)

IUPAC InChI key

CIHFVIXMEBGFHF-UHFFFAOYSA-N
1NW

wwPDB Information

Atom count

57 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-08

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned