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- ChemComp-Y18: 5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y18
NameName: 5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one

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Chemical information

Composition
Formula: C17H19N3O2 / Number of atoms: 41 / Formula weight: 297.352 / Formal charge: 0
Others

6psb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y18 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PSB
History
Create componentJul 12, 2019
Initial releaseNov 27, 2019
External linksUniChem / ChemSpider / 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 12.01C1(=O)c3c(CCN1)n(CC2CC(N(C2)C)=O)c4c3cccc4
CACTVS 3.385CN1C[CH](Cn2c3CCNC(=O)c3c4ccccc24)CC1=O
OpenEye OEToolkits 2.0.7CN1CC(CC1=O)Cn2c3ccccc3c4c2CCNC4=O

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SMILES CANONICAL

CACTVS 3.385CN1C[C@@H](Cn2c3CCNC(=O)c3c4ccccc24)CC1=O
OpenEye OEToolkits 2.0.7CN1C[C@H](CC1=O)Cn2c3ccccc3c4c2CCNC4=O

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InChI

InChI 1.03InChI=1S/C17H19N3O2/c1-19-9-11(8-15(19)21)10-20-13-5-3-2-4-12(13)16-14(20)6-7-18-17(16)22/h2-5,11H,6-10H2,1H3,(H,18,22)/t11-/m0/s1

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InChIKey

InChI 1.03UERBETVZEWZRSL-NSHDSACASA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6psb:
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 18 (5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one)

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