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- ChemComp-FR8: 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMINO]-1H-INDO... -

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Basic information

EntryDatabase: PDB chemical components / ID: FR8
NameName: 1-((1R)-1-(hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-yl}propyl)-1H-imidazole-4-carboxamide
Synonyms: FR235380

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Chemical information

Composition
Formula: C27H31N5O3 / Number of atoms: 66 / Formula weight: 473.567 / Formal charge: 0
Others

1qxl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FR8 / Model coordinates PDB-ID: 1QXL
History
Create componentSep 15, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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

ACDLabs 10.04O=C(N)c1ncn(c1)C(CO)CCn3c2cc(ccc2cc3)NC(=O)CCCCc4ccccc4
CACTVS 3.341NC(=O)c1cn(cn1)[CH](CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc23
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCCC(=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)CCCCc4ccccc4)cc23
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCCC(=O)Nc2ccc3ccn(c3c2)CC[C@H](CO)n4cc(nc4)C(=O)N

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InChI

InChI 1.03InChI=1S/C27H31N5O3/c28-27(35)24-17-32(19-29-24)23(18-33)13-15-31-14-12-21-10-11-22(16-25(21)31)30-26(34)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-12,14,16-17,19,23,33H,4-5,8-9,13,15,18H2,(H2,28,35)(H,30,34)/t23-/m1/s1

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InChIKey

InChI 1.03SLLHIZOLSGWMLR-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(1R)-1-(hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-yl}propyl]-1H-imidazole-4-carboxamide
OpenEye OEToolkits 1.5.01-[(2R)-1-hydroxy-4-[6-(5-phenylpentanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-1qxl:
Crystal structure of Adenosine deaminase complexed with FR235380

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