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- ChemComp-BAK: BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE -

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Basic information

EntryDatabase: PDB chemical components / ID: BAK
NameName: bis(5-amidino-2-benzimidazolyl)methane ketone

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Chemical information

Composition
Formula: C17H16N8O / Number of atoms: 42 / Formula weight: 348.362 / Formal charge: 2
Others

1c2i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BAK / Model coordinates PDB-ID: 1C2I
History
Create componentJul 28, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / DrugBank / 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

ACDLabs 10.04O=C(c2nc1ccc(cc1n2)\C(=[NH2+])N)c3nc4ccc(C(=[NH2+])\N)cc4n3
CACTVS 3.341NC(=[NH2+])c1ccc2nc([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3)C(=[NH2+])N

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SMILES CANONICAL

CACTVS 3.341NC(=[NH2+])c1ccc2nc([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3)C(=[NH2+])N

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InChI

InChI 1.03InChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2

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InChIKey

InChI 1.03VVVXDHROXQUONB-UHFFFAOYSA-P

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SYSTEMATIC NAME

ACDLabs 10.04[carbonylbis(1H-benzimidazole-2,6-diyl)]bis(aminomethaniminium)
OpenEye OEToolkits 1.5.0[amino-[2-[[6-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]carbonyl]-3H-benzimidazol-5-yl]methylidene]azanium

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PDB entries

Showing all 5 items

PDB-1c2d:
RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES

PDB-1c2e:
RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES

PDB-1c2h:
RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES

PDB-1c2i:
RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES

PDB-1c2j:
RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES

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