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- ChemComp-FR9: 1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL-1-YL)-1-(HYD... -

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Basic information

EntryDatabase: PDB chemical components / ID: FR9
NameName: 1-[(1R)-3-(6-{[(benzylamino)carbonyl]amino}-1H-indol-1-yl)-1-(hydroxymethyl)propyl]-1H-imidazole-4-carboxamide
Synonyms: FR236913

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Chemical information

Composition
Formula: C24H26N6O3 / Number of atoms: 59 / Formula weight: 446.502 / Formal charge: 0
Others

1o5r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FR9 / Model coordinates PDB-ID: 1O5R
History
Create componentOct 5, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / 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(N)c1ncn(c1)C(CO)CCn3c2cc(ccc2cc3)NC(=O)NCc4ccccc4
CACTVS 3.341NC(=O)c1cn(cn1)[CH](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc23
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC(=O)Nc2ccc3ccn(c3c2)CCC(CO)n4cc(nc4)C(=O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)c1cn(cn1)[C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc23
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC(=O)Nc2ccc3ccn(c3c2)CC[C@H](CO)n4cc(nc4)C(=O)N

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InChI

InChI 1.03InChI=1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1

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InChIKey

InChI 1.03KCCUBLLGAMGDJL-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(1R)-3-{6-[(benzylcarbamoyl)amino]-1H-indol-1-yl}-1-(hydroxymethyl)propyl]-1H-imidazole-4-carboxamide
OpenEye OEToolkits 1.5.01-[(2R)-1-hydroxy-4-[6-(phenylmethylcarbamoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-1o5r:
Crystal structure of adenosine deaminase complexed with a potent inhibitor

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