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- ChemComp-DI1: 4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: DI1
NameName: 4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C30H31F3N4O3 / Number of atoms: 71 / Formula weight: 552.587 / Formal charge: 0
Others

4bki
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: DI1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BKI
History
Create componentApr 25, 2013
Initial releaseAug 28, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / GtoPharmacology / Nikkaji / 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 12.01O=C5Nc4c(cc(Oc1c(ccc(c1)NC(=O)c2ccc(c(c2)C(F)(F)F)CN3CCN(CC)CC3)C)cc4)C5
CACTVS 3.385CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(Oc4ccc5NC(=O)Cc5c4)c3
OpenEye OEToolkits 1.9.2CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(c(c3)Oc4ccc5c(c4)CC(=O)N5)C

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SMILES CANONICAL

CACTVS 3.385CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(Oc4ccc5NC(=O)Cc5c4)c3
OpenEye OEToolkits 1.9.2CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(c(c3)Oc4ccc5c(c4)CC(=O)N5)C

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InChI

InChI 1.03InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)

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InChIKey

InChI 1.03AOZPVMOOEJAZGK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(4-ethylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(2-oxo-2,3-dihydro-1H-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.9.24-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxidanylidene-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

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PDB entries

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PDB-4ckr:
Crystal structure of the human DDR1 kinase domain in complex with DDR1-IN-1

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