Chemical Components in the PDB

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BBE : Summary

Code

BBE

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H20 N4 O4 S

Formal charge

0

Molecular weight

400.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1cc(ccc1)C)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)c3cccc(C)c3
SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1)S(=O)(=O)N(C)C2=C(N(C(=O)NC2=O)Cc3ccccc3)N
Canonical SMILES CACTVS 3.385 CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3cccc(C)c3
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1)S(=O)(=O)N(C)C2=C(N(C(=O)NC2=O)Cc3ccccc3)N

IUPAC InChI

InChI=1S/C19H20N4O4S/c1-13-7-6-10-15(11-13)28(26,27)22(2)16-17(20)23(19(25)21-18(16)24)12-14-8-4-3-5-9-14/h3-11H,12,20H2,1-2H3,(H,21,24,25)

IUPAC InChI key

BMPTWGBWJRVEGN-UHFFFAOYSA-N
BBE

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-03

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned