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- ChemComp-847: 2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-BROMO-4-OXI... -

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Basic information

EntryDatabase: PDB chemical components / ID: 847
NameName: 2-(3-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-5-bromo-4-oxidophenyl)succinate
Synonyms: CRA_16847

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Chemical information

Composition
Formula: C18H13BrN4O5 / Number of atoms: 41 / Formula weight: 445.224 / Formal charge: -2
Others

1o2y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 847 / Model coordinates PDB-ID: 1O2Y
History
Create componentMar 14, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04[O-]C(=O)CC(C([O-])=O)c3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(Br)c3
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(Br)c3[O-])[CH](CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(cc(c3[O-])Br)C(CC(=O)[O-])C(=O)[O-]

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SMILES CANONICAL

CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(Br)c3[O-])[C@@H](CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(cc(c3[O-])Br)[C@@H](CC(=O)[O-])C(=O)[O-]

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InChI

InChI 1.03InChI=1S/C18H15BrN4O5/c19-11-4-8(9(18(27)28)6-14(24)25)3-10(15(11)26)17-22-12-2-1-7(16(20)21)5-13(12)23-17/h1-5,9,26H,6H2,(H3,20,21)(H,22,23)(H,24,25)(H,27,28)/p-2/t9-/m1/s1

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InChIKey

InChI 1.03SJMNJNRKVVVGRB-SECBINFHSA-L

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-(3-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-5-bromo-4-oxidophenyl)butanedioate
OpenEye OEToolkits 1.5.0(2R)-2-[3-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-5-bromo-4-oxido-phenyl]butanedioate

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PDB entries

Showing all 5 items

PDB-1o2u:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

PDB-1o2v:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

PDB-1o2w:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

PDB-1o2x:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

PDB-1o2y:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

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