Chemical Components in the PDB

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HNR : Summary

Code

HNR

One-letter code

X

Molecule name

N-(6-AMINO-1-BUTYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)-N-METHYL-BENZENESULFONAMIDE

Systematic names

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

Formula

C15 H20 N4 O4 S

Formal charge

0

Molecular weight

352.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)CCCC)C
SMILES CACTVS 3.385 CCCCN1C(=O)NC(=O)C(=C1N)N(C)[S](=O)(=O)c2ccccc2
SMILES OpenEye OEToolkits 1.9.2 CCCCN1C(=C(C(=O)NC1=O)N(C)S(=O)(=O)c2ccccc2)N
Canonical SMILES CACTVS 3.385 CCCCN1C(=O)NC(=O)C(=C1N)N(C)[S](=O)(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCN1C(=C(C(=O)NC1=O)N(C)S(=O)(=O)c2ccccc2)N

IUPAC InChI

InChI=1S/C15H20N4O4S/c1-3-4-10-19-13(16)12(14(20)17-15(19)21)18(2)24(22,23)11-8-6-5-7-9-11/h5-9H,3-4,10,16H2,1-2H3,(H,17,20,21)

IUPAC InChI key

BDLSZMGNNJOQJF-UHFFFAOYSA-N
HNR

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-26

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned