Chemical Components in the PDB

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CK7 : Summary

Code

CK7

One-letter code

X

Molecule name

[4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
OpenEye OEToolkits 1.5.0 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

Formula

C14 H12 N6 O2 S

Formal charge

0

Molecular weight

328.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1cccc(c1)Nc3nc(c2sc(nc2C)N)ccn3
SMILES CACTVS 3.341 Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2
SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)

IUPAC InChI key

DYTKVFHLKPDNRW-UHFFFAOYSA-N
CK7

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned