Chemical Components in the PDB

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Q8N : Summary

Code

Q8N

One-letter code

X

Molecule name

6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{N}4-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{N}4-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

Formula

C15 H17 N7 S

Formal charge

0

Molecular weight

327.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1ccnc1SCc2nc(N)nc(Nc3cccc(C)c3)n2
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cccc(c1)Nc2nc(nc(n2)N)CSc3nccn3C
Canonical SMILES CACTVS 3.385 Cn1ccnc1SCc2nc(N)nc(Nc3cccc(C)c3)n2
Canonical SMILES OpenEye OEToolkits 3.1.0.0 Cc1cccc(c1)Nc2nc(nc(n2)N)CSc3nccn3C

IUPAC InChI

InChI=1S/C15H17N7S/c1-10-4-3-5-11(8-10)18-14-20-12(19-13(16)21-14)9-23-15-17-6-7-22(15)2/h3-8H,9H2,1-2H3,(H3,16,18,19,20,21)

IUPAC InChI key

AJMVTEFCEYDLAV-UHFFFAOYSA-N
Q8N

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-17

Last modified at

2023-01-27

Status

Released

Obsoleted

Not Assigned