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- ChemComp-Y17: 5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y17
NameName: 5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one

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Chemical information

Composition
Formula: C18H21N3O2 / Number of atoms: 44 / Formula weight: 311.378 / Formal charge: 0
Others

6ps9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y17 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PS9
History
Create componentJul 12, 2019
Initial releaseNov 27, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01CN4C(CC(CCn3c1c(cccc1)c2C(NCCc23)=O)C4)=O
CACTVS 3.385CN1C[CH](CCn2c3CCNC(=O)c3c4ccccc24)CC1=O
OpenEye OEToolkits 2.0.7CN1CC(CC1=O)CCn2c3ccccc3c4c2CCNC4=O

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SMILES CANONICAL

CACTVS 3.385CN1C[C@H](CCn2c3CCNC(=O)c3c4ccccc24)CC1=O
OpenEye OEToolkits 2.0.7CN1C[C@@H](CC1=O)CCn2c3ccccc3c4c2CCNC4=O

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InChI

InChI 1.03InChI=1S/C18H21N3O2/c1-20-11-12(10-16(20)22)7-9-21-14-5-3-2-4-13(14)17-15(21)6-8-19-18(17)23/h2-5,12H,6-11H2,1H3,(H,19,23)/t12-/m1/s1

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InChIKey

InChI 1.03XRGIYTXHLNRAGY-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one
OpenEye OEToolkits 2.0.75-[2-[(3~{R})-1-methyl-5-oxidanylidene-pyrrolidin-3-yl]ethyl]-3,4-dihydro-2~{H}-pyrido[4,3-b]indol-1-one

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PDB entries

Showing all 1 items

PDB-6ps9:
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 17 (5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one)

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