Chemical Components in the PDB

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HKX : Summary

Code

HKX

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[6-amino-1-(3-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-N-methylbenzenesulfonamide
OpenEye OEToolkits 1.7.6 N-[6-azanyl-1-[(3-bromophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzenesulfonamide

Formula

C18 H17 Br N4 O4 S

Formal charge

0

Molecular weight

465.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=O)N(C(=C1N(C)S(=O)(c2ccccc2)=O)N)Cc3cc(ccc3)Br
SMILES CACTVS 3.385 CN(C1=C(N)N(Cc2cccc(Br)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)Br)N)S(=O)(=O)c3ccccc3
Canonical SMILES CACTVS 3.385 CN(C1=C(N)N(Cc2cccc(Br)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)Br)N)S(=O)(=O)c3ccccc3

IUPAC InChI

InChI=1S/C18H17BrN4O4S/c1-22(28(26,27)14-8-3-2-4-9-14)15-16(20)23(18(25)21-17(15)24)11-12-6-5-7-13(19)10-12/h2-10H,11,20H2,1H3,(H,21,24,25)

IUPAC InChI key

PEHHUNVSTKGHKH-UHFFFAOYSA-N
HKX

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-28

Last modified at

2017-02-17

Status

Released

Obsoleted

Not Assigned