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- ChemComp-IMX: [(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IMX
NameName: [(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]acetic acid

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Chemical information

Composition
Formula: C20H17FN2O3 / Number of atoms: 43 / Formula weight: 352.359 / Formal charge: 0
Others

3lu6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IMX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LU6
History
Create componentApr 13, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C(O)CC4c1ccccc1CC4NC(=O)c3cc2cc(F)ccc2n3
CACTVS 3.370OC(=O)C[CH]1[CH](Cc2ccccc12)NC(=O)c3[nH]c4ccc(F)cc4c3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CC(C2CC(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)F

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SMILES CANONICAL

CACTVS 3.370OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4ccc(F)cc4c3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C[C@H]([C@@H]2CC(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)F

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InChI

InChI 1.03InChI=1S/C20H17FN2O3/c21-13-5-6-16-12(7-13)9-18(22-16)20(26)23-17-8-11-3-1-2-4-14(11)15(17)10-19(24)25/h1-7,9,15,17,22H,8,10H2,(H,23,26)(H,24,25)/t15-,17-/m1/s1

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InChIKey

InChI 1.03MUKIEMZDXOXEOK-NVXWUHKLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]acetic acid
OpenEye OEToolkits 1.7.02-[(1R,2R)-2-[(5-fluoro-1H-indol-2-yl)carbonylamino]-2,3-dihydro-1H-inden-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3lu6:
Human serum albumin in complex with compound 1

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