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- ChemComp-96V: N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 96V
NameName: N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-
Synonyms: 6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidin-4-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide

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Chemical information

Composition
Formula: C26H32N4O2 / Number of atoms: 64 / Formula weight: 432.558 / Formal charge: 0
Others

5v84

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 96V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V84
History
Create componentApr 4, 2017
Initial releaseJun 14, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01c12C(=CN(C(c1nc(c2)C)=O)C\C=C)C(=O)N(C)C3CCN(CC3)C(c4ccccc4)C
CACTVS 3.385C[CH](N1CCC(CC1)N(C)C(=O)C2=CN(CC=C)C(=O)c3[nH]c(C)cc23)c4ccccc4
OpenEye OEToolkits 2.0.6Cc1cc2c([nH]1)C(=O)N(C=C2C(=O)N(C)C3CCN(CC3)C(C)c4ccccc4)CC=C

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SMILES CANONICAL

CACTVS 3.385C[C@H](N1CCC(CC1)N(C)C(=O)C2=CN(CC=C)C(=O)c3[nH]c(C)cc23)c4ccccc4
OpenEye OEToolkits 2.0.6Cc1cc2c([nH]1)C(=O)N(C=C2C(=O)N(C)C3CCN(CC3)[C@@H](C)c4ccccc4)CC=C

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InChI

InChI 1.03InChI=1S/C26H32N4O2/c1-5-13-30-17-23(22-16-18(2)27-24(22)26(30)32)25(31)28(4)21-11-14-29(15-12-21)19(3)20-9-7-6-8-10-20/h5-10,16-17,19,21,27H,1,11-15H2,2-4H3/t19-/m0/s1

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InChIKey

InChI 1.03WFCPQMAYBTUYAR-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
OpenEye OEToolkits 2.0.6~{N},2-dimethyl-7-oxidanylidene-~{N}-[1-[(1~{S})-1-phenylethyl]piperidin-4-yl]-6-prop-2-enyl-1~{H}-pyrrolo[2,3-c]pyridine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5v84:
CECR2 in complex with Cpd6 (6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidin-4-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide)

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