Chemical Components in the PDB

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PY8 : Summary

Code

PY8

One-letter code

X

Molecule name

6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE

Synonyms

1(5)-BROMO-4-THIA-2,5,9-TRIAZA-1(2,4)-PYRIMIDINA-3(1,3)-BENZENACYLCLANONAPHANE-4,4-DIOXIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-bromo-13-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene 13,13-dioxide

Formula

C13 H14 Br N5 O2 S

Formal charge

0

Molecular weight

384.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1c3nc(nc1)Nc2cccc(c2)S(=O)(=O)NCCCN3
SMILES CACTVS 3.341 Brc1cnc2Nc3cccc(c3)[S](=O)(=O)NCCCNc1n2
SMILES OpenEye OEToolkits 1.5.0 c1cc2cc(c1)S(=O)(=O)NCCCNc3c(cnc(n3)N2)Br
Canonical SMILES CACTVS 3.341 Brc1cnc2Nc3cccc(c3)[S](=O)(=O)NCCCNc1n2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2cc(c1)S(=O)(=O)NCCCNc3c(cnc(n3)N2)Br

IUPAC InChI

InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19)

IUPAC InChI key

AWSQADBSXFTFKL-UHFFFAOYSA-N
PY8

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-11-13

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned