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- ChemComp-U7K: (E)-3-((5,6-dihydro-2H,4H-thiazolo[5,4,3-ij]quinolin-2-ylidene)am... -

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Basic information

EntryDatabase: PDB chemical components / ID: U7K
NameName: (E)-3-((5,6-dihydro-2H,4H-thiazolo[5,4,3-ij]quinolin-2-ylidene)amino)-2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methylpropan-1-one
Synonyms: (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-2-oxidanyl-3-[(~{E})-3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-ylideneamino]propan-1-one

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Chemical information

Composition
Formula: C27H29N5O2S / Number of atoms: 64 / Formula weight: 487.616 / Formal charge: 0
Others

7nbm

Type: non-polymer / PDB classification: HETAIN / Three letter code: U7K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NBM
History
Create componentJan 28, 2021
Initial releaseMar 17, 2021
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

CACTVS 3.385C[C](O)(CN=C1Sc2cccc3CCCN1c23)C(=O)N4CCN(CC4)c5cccc6cnccc56
OpenEye OEToolkits 2.0.7CC(CN=C1N2CCCc3c2c(ccc3)S1)(C(=O)N4CCN(CC4)c5cccc6c5ccnc6)O

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SMILES CANONICAL

CACTVS 3.385C[C@](O)(CN=C1Sc2cccc3CCCN1c23)C(=O)N4CCN(CC4)c5cccc6cnccc56
OpenEye OEToolkits 2.0.7C[C@](C/N=C/1\N2CCCc3c2c(ccc3)S1)(C(=O)N4CCN(CC4)c5cccc6c5ccnc6)O

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InChI

InChI 1.03InChI=1S/C27H29N5O2S/c1-27(34,18-29-26-32-12-4-7-19-5-3-9-23(35-26)24(19)32)25(33)31-15-13-30(14-16-31)22-8-2-6-20-17-28-11-10-21(20)22/h2-3,5-6,8-11,17,34H,4,7,12-16,18H2,1H3/b29-26+/t27-/m0/s1

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InChIKey

InChI 1.03QZFUDKGJJOEDLX-PTRKPBRWSA-N

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PDB entries

Showing all 1 items

PDB-7nbm:
Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the bisubstrate-like inhibitor (33)

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