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- ChemComp-U7H: 2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methyl-3-(3-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: U7H
NameName: 2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-1H-pyrazol-1-yl)propan-1-one
Synonyms: (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-pyrazol-1-yl)-2-oxidanyl-propan-1-one

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Chemical information

Composition
Formula: C27H29N5O2 / Number of atoms: 63 / Formula weight: 455.551 / Formal charge: 0
Others

7nbj

Type: non-polymer / PDB classification: HETAIN / Three letter code: U7H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NBJ
History
Create componentJan 28, 2021
Initial releaseMar 17, 2021
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

CACTVS 3.385Cc1nn(C[C](C)(O)C(=O)N2CCN(CC2)c3cccc4cnccc34)cc1c5ccccc5
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)CC(C)(C(=O)N2CCN(CC2)c3cccc4c3ccnc4)O)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cc1nn(C[C@](C)(O)C(=O)N2CCN(CC2)c3cccc4cnccc34)cc1c5ccccc5
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)C[C@@](C)(C(=O)N2CCN(CC2)c3cccc4c3ccnc4)O)c5ccccc5

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InChI

InChI 1.03InChI=1S/C27H29N5O2/c1-20-24(21-7-4-3-5-8-21)18-32(29-20)19-27(2,34)26(33)31-15-13-30(14-16-31)25-10-6-9-22-17-28-12-11-23(22)25/h3-12,17-18,34H,13-16,19H2,1-2H3/t27-/m0/s1

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InChIKey

InChI 1.03NIAOQHXCKBVCFC-MHZLTWQESA-N

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PDB entries

Showing all 1 items

PDB-7nbj:
Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the bisubstrate-like inhibitor (1)

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