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- ChemComp-5LV: 8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydroxymethyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5LV
NameName: 8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydroxymethyl)pyridin-3-yl]-3-methyl-1~{H}-1,7-naphthyridin-2-one
Synonyms: 8-((1-(3-aminopropyl)piperidin-4-yl)amino)-5-(5-(hydroxymethyl)pyridin-3-yl)-3-methyl-1,7-naphthyridin-2(1H)-one

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Chemical information

Composition
Formula: C23H30N6O2 / Number of atoms: 61 / Formula weight: 422.523 / Formal charge: 0
Others

7p4s

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5LV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P4S
History
Create componentJul 13, 2021
Initial releaseOct 13, 2021
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

CACTVS 3.385CC1=Cc2c(NC1=O)c(NC3CCN(CCCN)CC3)ncc2c4cncc(CO)c4
OpenEye OEToolkits 2.0.7CC1=Cc2c(cnc(c2NC1=O)NC3CCN(CC3)CCCN)c4cc(cnc4)CO

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SMILES CANONICAL

CACTVS 3.385CC1=Cc2c(NC1=O)c(NC3CCN(CCCN)CC3)ncc2c4cncc(CO)c4
OpenEye OEToolkits 2.0.7CC1=Cc2c(cnc(c2NC1=O)NC3CCN(CC3)CCCN)c4cc(cnc4)CO

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InChI

InChI 1.03InChI=1S/C23H30N6O2/c1-15-9-19-20(17-10-16(14-30)11-25-12-17)13-26-22(21(19)28-23(15)31)27-18-3-7-29(8-4-18)6-2-5-24/h9-13,18,30H,2-8,14,24H2,1H3,(H,26,27)(H,28,31)

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InChIKey

InChI 1.03WQPQQRVHJTZSFA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7p4s:
BROMODOMAIN OF HUMAN TAF1 (2) WITH naphthyridinone compound

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