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- ChemComp-607: 2-(2'-AMINO-5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-OX... -

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Basic information

EntryDatabase: PDB chemical components / ID: 607
NameName: 2-(2'-amino-5-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-oxido-1,1'-biphenyl-3-yl)succinate
Synonyms: CRA_18607

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Chemical information

Composition
Formula: C24H19N5O5 / Number of atoms: 53 / Formula weight: 457.438 / Formal charge: -2
Others

1o36

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 607 / Model coordinates PDB-ID: 1O36
History
Create componentMar 14, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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)c4cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(c3ccccc3N)c4
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(c3[O-])c4ccccc4N)[CH](CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)C(CC(=O)[O-])C(=O)[O-])N

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SMILES CANONICAL

CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(c3[O-])c4ccccc4N)[C@@H](CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=O)[O-])N

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InChI

InChI 1.03InChI=1S/C24H21N5O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10,25H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1

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InChIKey

InChI 1.03KLIWSPNZLMZLEF-CQSZACIVSA-L

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-(2'-amino-5-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-oxidobiphenyl-3-yl)butanedioate
OpenEye OEToolkits 1.5.0(2R)-2-[3-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-5-(2-aminophenyl)-4-oxido-phenyl]butanedioate

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PDB entries

Showing all 1 items

PDB-1o36:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

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