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- ChemComp-8IE: (4R)-3-methyl-5-[(4R)-4-methyl-3,4-dihydroisoquinolin-2(1H)-yl]th... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8IE
NameName: (4R)-3-methyl-5-[(4R)-4-methyl-3,4-dihydroisoquinolin-2(1H)-yl]thieno[2,3-e][1,2,4]triazolo[4,3-c]pyrimidine

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Chemical information

Composition
Formula: C18H17N5S / Number of atoms: 41 / Formula weight: 335.426 / Formal charge: 0
Others

7s87

Type: non-polymer / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7S87
History
Create componentSep 20, 2021
Modify aromatic flagSep 21, 2021
Initial releaseSep 29, 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

ACDLabs 12.01CC1CN(Cc2ccccc21)c1nc2ccsc2c2nnc(C)n21
CACTVS 3.385C[CH]1CN(Cc2ccccc12)c3nc4ccsc4c5nnc(C)n35
OpenEye OEToolkits 2.0.7Cc1nnc2n1c(nc3c2scc3)N4Cc5ccccc5C(C4)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN(Cc2ccccc12)c3nc4ccsc4c5nnc(C)n35
OpenEye OEToolkits 2.0.7Cc1nnc2n1c(nc3c2scc3)N4Cc5ccccc5[C@H](C4)C

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InChI

InChI 1.03InChI=1S/C18H17N5S/c1-11-9-22(10-13-5-3-4-6-14(11)13)18-19-15-7-8-24-16(15)17-21-20-12(2)23(17)18/h3-8,11H,9-10H2,1-2H3/t11-/m0/s1

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InChIKey

InChI 1.03GGQQENQZNLSCPW-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-3-methyl-5-[(4R)-4-methyl-3,4-dihydroisoquinolin-2(1H)-yl]thieno[2,3-e][1,2,4]triazolo[4,3-c]pyrimidine
OpenEye OEToolkits 2.0.75-methyl-7-[(4~{R})-4-methyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,10-pentaene

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PDB entries

Showing all 1 items

PDB-7s87:
Crystal Structure of Dihydroorotate dehydrogenase from Plasmodium falciparum in complex with Orotate, FMN, and inhibitor NCGC00600348-01

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