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- ChemComp-43L: (5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 43L
NameName: (5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

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Chemical information

Composition
Formula: C16H13Br2N5 / Number of atoms: 36 / Formula weight: 435.116 / Formal charge: 0
Others

4xt2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 43L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XT2
History
Create componentJan 28, 2015
Initial releaseDec 9, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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 12.01Brc1cccc(c1)C3n4nnnc4NC(c2cccc(Br)c2)C3
CACTVS 3.385Brc1cccc(c1)[CH]2C[CH](n3nnnc3N2)c4cccc(Br)c4
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Br)C2CC(n3c(nnn3)N2)c4cccc(c4)Br

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SMILES CANONICAL

CACTVS 3.385Brc1cccc(c1)[C@@H]2C[C@@H](n3nnnc3N2)c4cccc(Br)c4
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Br)[C@@H]2C[C@@H](n3c(nnn3)N2)c4cccc(c4)Br

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InChI

InChI 1.03InChI=1S/C16H13Br2N5/c17-12-5-1-3-10(7-12)14-9-15(11-4-2-6-13(18)8-11)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1

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InChIKey

InChI 1.03JHRYBPMSBXHLJL-LSDHHAIUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
OpenEye OEToolkits 1.9.2(5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydro-[1,2,3,4]tetrazolo[1,5-a]pyrimidine

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PDB entries

Showing all 1 items

PDB-4xt2:
Crystal structure of the high affinity heterodimer of HIF2 alpha and ARNT C-terminal PAS domains in complex with a tetrazole-containing antagonist

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