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- ChemComp-4CC: N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4CC
NameName: N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine

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Chemical information

Composition
Formula: C25H25N7O3 / Number of atoms: 60 / Formula weight: 471.511 / Formal charge: 0
Others

4yhi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4CC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YHI
History
Create componentFeb 27, 2015
Initial releaseMar 11, 2015
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 12.01n2(C)c(CNc1ccc(cc1)/C(N)=N)nc3cc(ccc23)C(N(c4ncccc4)CCC(=O)O)=O
CACTVS 3.385Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(ccc13)C(=O)N(CCC(O)=O)c4ccccn4
OpenEye OEToolkits 1.9.2Cn1c2ccc(cc2nc1CNc3ccc(cc3)C(=N)N)C(=O)N(CCC(=O)O)c4ccccn4

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SMILES CANONICAL

CACTVS 3.385Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(ccc13)C(=O)N(CCC(O)=O)c4ccccn4
OpenEye OEToolkits 1.9.2[H]/N=C(\c1ccc(cc1)NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)O)c4ccccn4)/N

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InChI

InChI 1.03InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)

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InChIKey

InChI 1.03YBSJFWOBGCMAKL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine
OpenEye OEToolkits 1.9.23-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoic acid

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PDB entries

Showing all 6 items

PDB-4jn2:
An Antidote for Dabigatran

PDB-4yhi:
Reversal Agent for Dabigatran

PDB-4yhk:
Reversal Agent for Dabigatran

PDB-4yhm:
Reversal Agent for Dabigatran

PDB-4yho:
Reversal Agent for Dabigatran

PDB-8tqs:
Complex of human thrombin (S195A) bound to a bivalent inhibitor comprised of DNA Aptamer HD22 conjugated to Dabigatran with a linker.

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