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- ChemComp-D63: 4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: D63
NameName: 4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-carboxamide

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Chemical information

Composition
Formula: C21H17N5O / Number of atoms: 44 / Formula weight: 355.393 / Formal charge: 0
Others

3rfl
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D63 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RFL
History
Create componentApr 26, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseSep 7, 2012
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 12.01O=C(N)c1ccc(cc1)c4ccc(c3nc2cc(ccc2n3)C(=[N@H])N)cc4
CACTVS 3.370NC(=N)c1ccc2[nH]c(nc2c1)c3ccc(cc3)c4ccc(cc4)C(N)=O
OpenEye OEToolkits 1.7.2c1cc(ccc1c2ccc(cc2)C(=O)N)c3[nH]c4ccc(cc4n3)C(=N)N

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SMILES CANONICAL

CACTVS 3.370NC(=N)c1ccc2[nH]c(nc2c1)c3ccc(cc3)c4ccc(cc4)C(N)=O
OpenEye OEToolkits 1.7.2[H]/N=C(\c1ccc2c(c1)nc([nH]2)c3ccc(cc3)c4ccc(cc4)C(=O)N)/N

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InChI

InChI 1.03InChI=1S/C21H17N5O/c22-19(23)16-9-10-17-18(11-16)26-21(25-17)15-7-3-13(4-8-15)12-1-5-14(6-2-12)20(24)27/h1-11H,(H3,22,23)(H2,24,27)(H,25,26)

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InChIKey

InChI 1.03LDAVGTBIUFWUTM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-carboxamide
OpenEye OEToolkits 1.7.24-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-3u08:
Crystal structure of DB1963-D(CGCGAATTCGCG)2 complex at 1.25 A resolution

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