Chemical Components in the PDB

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994 : Summary

Code

994

One-letter code

X

Molecule name

4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[2-(phenylamino)pyridin-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
OpenEye OEToolkits 1.5.0 4-(2-phenylazanylpyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine

Formula

C23 H22 N6 O3

Formal charge

0

Molecular weight

430.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cnc(nc1c3cccnc3Nc2ccccc2)Nc4cc(OC)c(OC)c(OC)c4
SMILES CACTVS 3.341 COc1cc(Nc2ncnc(n2)c3cccnc3Nc4ccccc4)cc(OC)c1OC
SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)Nc2ncnc(n2)c3cccnc3Nc4ccccc4
Canonical SMILES CACTVS 3.341 COc1cc(Nc2ncnc(n2)c3cccnc3Nc4ccccc4)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)Nc2ncnc(n2)c3cccnc3Nc4ccccc4

IUPAC InChI

InChI=1S/C23H22N6O3/c1-30-18-12-16(13-19(31-2)20(18)32-3)28-23-26-14-25-22(29-23)17-10-7-11-24-21(17)27-15-8-5-4-6-9-15/h4-14H,1-3H3,(H,24,27)(H,25,26,28,29)

IUPAC InChI key

YRSYWYSGZPRSOP-UHFFFAOYSA-N
994

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned