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- ChemComp-A1M: phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylami... -

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Basic information

EntryDatabase: PDB chemical components / ID: A1M
NameName: phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid

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Chemical information

Composition
Formula: C8H11BN5O7PS / Number of atoms: 34 / Formula weight: 363.052 / Formal charge: 0
Others

5wac

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A1M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WAC
History
Create componentJul 5, 2017
Initial releaseDec 6, 2017
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OB(CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2)O[P](O)(O)=O
OpenEye OEToolkits 2.0.6B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385OB(CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2)O[P](O)(O)=O
OpenEye OEToolkits 2.0.6B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C8H11BN5O7PS/c15-9(21-22(16,17)18)5-10-23(19,20)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15H,5H2,(H2,16,17,18)(H,11,12,13,14)

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InChIKey

InChI 1.03UHAQVSCTKPIBDM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid

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PDB entries

Showing all 1 items

PDB-5wac:
ADC-7 in complex with boronic acid transition state inhibitor CR157

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