Chemical Components in the PDB

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5BO : Summary

Code

5BO

One-letter code

X

Molecule name

5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.2 5-bromanyl-4-ethyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxy-phenyl]-1H-pyrimidin-6-one

Formula

C20 H27 Br N4 O4 S

Formal charge

0

Molecular weight

499.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2cc(C1=NC(=C(Br)C(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3
SMILES CACTVS 3.370 CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
SMILES OpenEye OEToolkits 1.7.2 CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Br)CC)S(=O)(=O)N3CCN(CC3)C
Canonical SMILES CACTVS 3.370 CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
Canonical SMILES OpenEye OEToolkits 1.7.2 CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Br)CC)S(=O)(=O)N3CCN(CC3)C

IUPAC InChI

InChI=1S/C20H27BrN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)

IUPAC InChI key

QERPGINNBBVVSA-UHFFFAOYSA-N
5BO

wwPDB Information

Atom count

57 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-06

Last modified at

2011-08-19

Status

Released

Obsoleted

Not Assigned