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- ChemComp-I2O: N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-... -

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Basic information

EntryDatabase: PDB chemical components / ID: I2O
NameName: N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-1,3'-indol]-6'-yl)benzamide

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Chemical information

Composition
Formula: C23H24N2O2 / Number of atoms: 51 / Formula weight: 360.449 / Formal charge: 0
Others

3rin

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I2O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RIN
History
Create componentApr 15, 2011
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(NC1CC1)c2cc(c(cc2)C)c3cc4c(cc3)C5(C(=O)N4)CCCC5
CACTVS 3.370Cc1ccc(cc1c2ccc3c(NC(=O)C34CCCC4)c2)C(=O)NC5CC5
OpenEye OEToolkits 1.7.0Cc1ccc(cc1c2ccc3c(c2)NC(=O)C34CCCC4)C(=O)NC5CC5

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(cc1c2ccc3c(NC(=O)C34CCCC4)c2)C(=O)NC5CC5
OpenEye OEToolkits 1.7.0Cc1ccc(cc1c2ccc3c(c2)NC(=O)C34CCCC4)C(=O)NC5CC5

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InChI

InChI 1.03InChI=1S/C23H24N2O2/c1-14-4-5-16(21(26)24-17-7-8-17)12-18(14)15-6-9-19-20(13-15)25-22(27)23(19)10-2-3-11-23/h4-6,9,12-13,17H,2-3,7-8,10-11H2,1H3,(H,24,26)(H,25,27)

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InChIKey

InChI 1.03WMXJYEDCJIDCNY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-1,3'-indol]-6'-yl)benzamide
OpenEye OEToolkits 1.7.0N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-6-yl)benzamide

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PDB entries

Showing all 1 items

PDB-3rin:
p38 kinase crystal structure in complex with small molecule inhibitor

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