Chemical Components in the PDB

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19K : Summary

Code

19K

One-letter code

X

Molecule name

N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine
OpenEye OEToolkits 1.7.2 N4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N1,N1-dimethyl-2-nitro-benzene-1,4-diamine

Formula

C17 H18 N6 O2 S

Formal charge

0

Molecular weight

370.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
SMILES CACTVS 3.370 CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.2 Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)[N+](=O)[O-])N(C)C
Canonical SMILES CACTVS 3.370 CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)[N+](=O)[O-])N(C)C

IUPAC InChI

InChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21)

IUPAC InChI key

MYHBMTAGTIOCHM-UHFFFAOYSA-N
19K

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-16

Last modified at

2012-07-27

Status

Released

Obsoleted

Not Assigned