Chemical Components in the PDB

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0KO : Summary

Code

0KO

One-letter code

X

Molecule name

4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
OpenEye OEToolkits 1.7.6 4-[2-[(6-methoxypyridin-3-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine

Formula

C21 H27 N9 O3 S

Formal charge

0

Molecular weight

485.563 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N4CCN(Cc2cc(c1nc(nc(n1)N)C)c(nc2)Nc3ccc(OC)nc3)CC4)C
SMILES CACTVS 3.370 COc1ccc(Nc2ncc(CN3CCN(CC3)[S](C)(=O)=O)cc2c4nc(C)nc(N)n4)cn1
SMILES OpenEye OEToolkits 1.7.6 Cc1nc(nc(n1)N)c2cc(cnc2Nc3ccc(nc3)OC)CN4CCN(CC4)S(=O)(=O)C
Canonical SMILES CACTVS 3.370 COc1ccc(Nc2ncc(CN3CCN(CC3)[S](C)(=O)=O)cc2c4nc(C)nc(N)n4)cn1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1nc(nc(n1)N)c2cc(cnc2Nc3ccc(nc3)OC)CN4CCN(CC4)S(=O)(=O)C

IUPAC InChI

InChI=1S/C21H27N9O3S/c1-14-25-20(28-21(22)26-14)17-10-15(13-29-6-8-30(9-7-29)34(3,31)32)11-24-19(17)27-16-4-5-18(33-2)23-12-16/h4-5,10-12H,6-9,13H2,1-3H3,(H,24,27)(H2,22,25,26,28)

IUPAC InChI key

RNTFRUPRTOCGJO-UHFFFAOYSA-N
0KO

wwPDB Information

Atom count

61 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-06

Last modified at

2012-05-11

Status

Released

Obsoleted

Not Assigned