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- ChemComp-4B0: 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: 4B0
NameName: 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol

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Chemical information

Composition
Formula: C9H7Br4N3O / Number of atoms: 24 / Formula weight: 492.787 / Formal charge: 0
Others

3ofm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4B0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OFM
History
Create componentAug 16, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01Brc2c1c(nnn1CCCO)c(Br)c(Br)c2Br
CACTVS 3.370OCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c12
OpenEye OEToolkits 1.7.0C(Cn1c2c(c(c(c(c2Br)Br)Br)Br)nn1)CO

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SMILES CANONICAL

CACTVS 3.370OCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c12
OpenEye OEToolkits 1.7.0C(Cn1c2c(c(c(c(c2Br)Br)Br)Br)nn1)CO

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InChI

InChI 1.03InChI=1S/C9H7Br4N3O/c10-4-5(11)7(13)9-8(6(4)12)14-15-16(9)2-1-3-17/h17H,1-3H2

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InChIKey

InChI 1.03VXLNELSTYPRMEW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol
OpenEye OEToolkits 1.7.03-(4,5,6,7-tetrabromobenzotriazol-1-yl)propan-1-ol

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PDB entries

Showing all 5 items

PDB-3ofm:
Structure of a human CK2alpha prime, the paralog isoform of the catalytic subunit of protein kinase CK2 from Homo sapiens

PDB-3rps:
Structure of human CK2alpha in complex with the ATP-competitive inhibitor 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol

PDB-6hmq:
STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 GENE PRODUCT) IN COMPLEX WITH THE BENZOTRIAZOLE-TYPE INHIBITOR MB002

PDB-7at9:
Structure of protein kinase ck2 catalytic subunit (csnk2a2 gene product) in complex with the ATP-competitive inhibitor MB002 and the alphaD-pocket ligand 3,4-dichlorophenethylamine

PDB-9r5c:
Crystal structure of human protein kinase CK2 catalytic subunit (isoenzyme ck2alpha'; CSNK2A2 gene product) in complex with 4,7-dibromo-5,6-difluoro-1H-1,2,3-benzotriazole

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