Chemical Components in the PDB

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16K : Summary

Code

16K

One-letter code

X

Molecule name

4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
OpenEye OEToolkits 1.7.0 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

Formula

C15 H13 N5 O2 S

Formal charge

0

Molecular weight

327.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1cccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
SMILES CACTVS 3.370 Cc1sc(c(C)n1)c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2
SMILES OpenEye OEToolkits 1.7.0 Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 Cc1sc(c(C)n1)c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)

IUPAC InChI key

DEIGLICSSNUYPO-UHFFFAOYSA-N
16K

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-05

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned