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- ChemComp-CMB: 1-(3-carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-methyl-1H-indo... -

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Basic information

EntryDatabase: PDB chemical components / ID: CMB
NameName: 1-(3-carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-methyl-1H-indole-2-carboxamide

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Chemical information

Composition
Formula: C25H22Cl2N4O / Number of atoms: 54 / Formula weight: 465.374 / Formal charge: 0
Others

1lpz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CMB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1LPZ
History
Create componentMay 15, 2002
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

CACTVS 3.352Cc1cccc2n(Cc3cccc(c3)C(N)=N)c(cc12)C(=O)NCc4cc(Cl)cc(Cl)c4
OpenEye OEToolkits 1.6.1Cc1cccc2c1cc(n2Cc3cccc(c3)C(=N)N)C(=O)NCc4cc(cc(c4)Cl)Cl

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SMILES CANONICAL

CACTVS 3.352Cc1cccc2n(Cc3cccc(c3)C(N)=N)c(cc12)C(=O)NCc4cc(Cl)cc(Cl)c4
OpenEye OEToolkits 1.6.1Cc1cccc2c1cc(n2Cc3cccc(c3)C(=N)N)C(=O)NCc4cc(cc(c4)Cl)Cl

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InChI

InChI 1.03InChI=1S/C25H22Cl2N4O/c1-15-4-2-7-22-21(15)12-23(25(32)30-13-17-9-19(26)11-20(27)10-17)31(22)14-16-5-3-6-18(8-16)24(28)29/h2-12H,13-14H2,1H3,(H3,28,29)(H,30,32)

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InChIKey

InChI 1.03YAAKSJLUBVPBIM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.11-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dichlorophenyl)methyl]-4-methyl-indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1lpz:
CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 41.

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