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- ChemComp-PY8: 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADE... -

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Basic information

EntryDatabase: PDB chemical components / ID: PY8
NameName: 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

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Chemical information

Composition
Formula: C13H14BrN5O2S / Number of atoms: 36 / Formula weight: 384.252 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PY8
History
Create componentNov 13, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341Brc1cnc2Nc3cccc(c3)[S](=O)(=O)NCCCNc1n2
OpenEye OEToolkits 1.5.0c1cc2cc(c1)S(=O)(=O)NCCCNc3c(cnc(n3)N2)Br

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03AWSQADBSXFTFKL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-2j9m:
Crystal Structure of CDK2 in complex with Macrocyclic Aminopyrimidine

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