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- ChemComp-C24: 3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3H-BENZOIMI... -

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Basic information

EntryDatabase: PDB chemical components / ID: C24
NameName: 3-({2-[(4-carbamimidoyl-phenylamino)-methyl]-3-methyl-3H-benzoimidazole-5-carbonyl}-pyridin-2-yl-amino)-propionic acid ethyl ester

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Chemical information

Composition
Formula: C27H29N7O3 / Number of atoms: 66 / Formula weight: 499.564 / Formal charge: 0
Others

1kts

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C24 / Model coordinates PDB-ID: 1KTS
History
Create componentJan 18, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(OCC)CCN(c1ncccc1)C(=O)c4ccc2c(nc(n2C)CNc3ccc(C(=[N@H])N)cc3)c4
CACTVS 3.341CCOC(=O)CCN(C(=O)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1)c4ccccn4
OpenEye OEToolkits 1.5.0CCOC(=O)CCN(c1ccccn1)C(=O)c2ccc3c(c2)nc(n3C)CNc4ccc(cc4)C(=N)N

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)CCN(C(=O)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1)c4ccccn4
OpenEye OEToolkits 1.5.0CCOC(=O)CCN(c1ccccn1)C(=O)c2ccc3c(c2)nc(n3C)CNc4ccc(cc4)C(=N)N

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InChI

InChI 1.03InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)

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InChIKey

InChI 1.03BGLLICFSSKPUMR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate
OpenEye OEToolkits 1.5.0ethyl 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoate

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PDB entries

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PDB-1kts:
Thrombin Inhibitor Complex

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