Chemical Components in the PDB

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KIM : Summary

Code

KIM

One-letter code

X

Molecule name

N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 10.04 N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.0 N'-methyl-N'-(3-methyl-1H-indazol-6-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

Formula

C22 H24 N6 O3

Formal charge

0

Molecular weight

420.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1cc(cc(OC)c1OC)Nc2nccc(n2)N(c3ccc4c(c3)nnc4C)C)C
SMILES CACTVS 3.341 COc1cc(Nc2nccc(n2)N(C)c3ccc4c([nH]nc4C)c3)cc(OC)c1OC
SMILES OpenEye OEToolkits 1.5.0 Cc1c2ccc(cc2[nH]n1)N(C)c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC
Canonical SMILES CACTVS 3.341 COc1cc(Nc2nccc(n2)N(C)c3ccc4c([nH]nc4C)c3)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2ccc(cc2[nH]n1)N(C)c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC

IUPAC InChI

InChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)

IUPAC InChI key

FLXGQDHYCWXTAI-UHFFFAOYSA-N
KIM

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned