Chemical Components in the PDB

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N6A : Summary

Code

N6A

One-letter code

X

Molecule name

N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
OpenEye OEToolkits 1.9.2 N-[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-N-methyl-benzenesulfonamide

Formula

C18 H18 N4 O4 S

Formal charge

0

Molecular weight

386.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C
SMILES CACTVS 3.385 CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=O)c3ccccc3
Canonical SMILES CACTVS 3.385 CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=O)c3ccccc3

IUPAC InChI

InChI=1S/C18H18N4O4S/c1-21(27(25,26)14-10-6-3-7-11-14)15-16(19)22(18(24)20-17(15)23)12-13-8-4-2-5-9-13/h2-11H,12,19H2,1H3,(H,20,23,24)

IUPAC InChI key

NTXAKLDOOQBMCR-UHFFFAOYSA-N
N6A

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-01

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned