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- ChemComp-IOG: N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-[2-PHENYL-6-(2-PIPE... -

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Basic information

EntryDatabase: PDB chemical components / ID: IOG
NameName: N-[(1R)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-[2-phenyl-6-(2-piperidin-1-ylethoxy)-1H-indol-3-yl]acetamide

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Chemical information

Composition
Formula: C33H39N3O3 / Number of atoms: 78 / Formula weight: 525.681 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: IOG / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 6, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / 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(NC(C)CCc1ccc(O)cc1)Cc5c3ccc(OCCN2CCCCC2)cc3nc5c4ccccc4
CACTVS 3.341C[CH](CCc1ccc(O)cc1)NC(=O)Cc2c([nH]c3cc(OCCN4CCCCC4)ccc23)c5ccccc5
OpenEye OEToolkits 1.5.0CC(CCc1ccc(cc1)O)NC(=O)Cc2c3ccc(cc3[nH]c2c4ccccc4)OCCN5CCCCC5

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SMILES CANONICAL

CACTVS 3.341C[C@H](CCc1ccc(O)cc1)NC(=O)Cc2c([nH]c3cc(OCCN4CCCCC4)ccc23)c5ccccc5
OpenEye OEToolkits 1.5.0C[C@H](CCc1ccc(cc1)O)NC(=O)Cc2c3ccc(cc3[nH]c2c4ccccc4)OCCN5CCCCC5

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InChI

InChI 1.03InChI=1S/C33H39N3O3/c1-24(10-11-25-12-14-27(37)15-13-25)34-32(38)23-30-29-17-16-28(39-21-20-36-18-6-3-7-19-36)22-31(29)35-33(30)26-8-4-2-5-9-26/h2,4-5,8-9,12-17,22,24,35,37H,3,6-7,10-11,18-21,23H2,1H3,(H,34,38)/t24-/m1/s1

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InChIKey

InChI 1.03FACGWONUFWMXPN-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1R)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-[2-phenyl-6-(2-piperidin-1-ylethoxy)-1H-indol-3-yl]acetamide
OpenEye OEToolkits 1.5.0N-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-2-[2-phenyl-6-(2-piperidin-1-ylethoxy)-1H-indol-3-yl]ethanamide

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PDB-2iog:
Human estrogen receptor alpha ligand-binding domain in complex with compound 11F

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