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- ChemComp-CBB: 1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID 3-CARBAMIM... -

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Basic information

EntryDatabase: PDB chemical components / ID: CBB
NameName: 1-(3-carbamimidoyl-benzyl)-1H-indole-2-carboxylic acid 3-carbamimidoyl-benzylester
Synonyms: (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate

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Chemical information

Composition
Formula: C25H23N5O2 / Number of atoms: 55 / Formula weight: 425.482 / Formal charge: 0
Others

1lpk

Type: non-polymer / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1LPK
History
Create componentMay 15, 2002
Modify descriptorJun 4, 2011
Other modificationOct 18, 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

CACTVS 3.385NC(=N)c1cccc(COC(=O)c2cc3ccccc3n2Cc4cccc(c4)C(N)=N)c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(n2Cc3cccc(c3)C(=N)N)C(=O)OCc4cccc(c4)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1cccc(COC(=O)c2cc3ccccc3n2Cc4cccc(c4)C(N)=N)c1
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cccc(c1)Cn2c3ccccc3cc2C(=O)OCc4cccc(c4)/C(=N\[H])/N)\N

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InChI

InChI 1.03InChI=1S/C25H23N5O2/c26-23(27)19-8-3-5-16(11-19)14-30-21-10-2-1-7-18(21)13-22(30)25(31)32-15-17-6-4-9-20(12-17)24(28)29/h1-13H,14-15H2,(H3,26,27)(H3,28,29)

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InChIKey

InChI 1.03ZJZBBFMRHRUCQD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-1lpk:
CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 125.

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