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- ChemComp-MBU: (5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: MBU
NameName: (5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one

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Chemical information

Composition
Formula: C30H31F3N6O / Number of atoms: 71 / Formula weight: 548.602 / Formal charge: 0
Others

7uas

Type: non-polymer / PDB classification: HETAIN / Three letter code: MBU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UAS
History
Create componentMar 15, 2022
Initial releaseMay 4, 2022
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

ACDLabs 12.01FC(F)(F)c1nn(CC)cc1c1cc(Cn2ccnc2C)cc2C(=O)N(CCc21)C(c1cc(C)ccn1)C1CC1
CACTVS 3.385CCn1cc(c2cc(Cn3ccnc3C)cc4C(=O)N(CCc24)[CH](C5CC5)c6cc(C)ccn6)c(n1)C(F)(F)F
OpenEye OEToolkits 2.0.7CCn1cc(c(n1)C(F)(F)F)c2cc(cc3c2CCN(C3=O)C(c4cc(ccn4)C)C5CC5)Cn6ccnc6C

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SMILES CANONICAL

CACTVS 3.385CCn1cc(c2cc(Cn3ccnc3C)cc4C(=O)N(CCc24)[C@@H](C5CC5)c6cc(C)ccn6)c(n1)C(F)(F)F
OpenEye OEToolkits 2.0.7CCn1cc(c(n1)C(F)(F)F)c2cc(cc3c2CCN(C3=O)[C@H](c4cc(ccn4)C)C5CC5)Cn6ccnc6C

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InChI

InChI 1.03InChI=1S/C30H31F3N6O/c1-4-38-17-25(28(36-38)30(31,32)33)23-14-20(16-37-12-10-34-19(37)3)15-24-22(23)8-11-39(29(24)40)27(21-5-6-21)26-13-18(2)7-9-35-26/h7,9-10,12-15,17,21,27H,4-6,8,11,16H2,1-3H3/t27-/m0/s1

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InChIKey

InChI 1.03URNMGEJXPZLHRK-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
OpenEye OEToolkits 2.0.72-[(~{S})-cyclopropyl-(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one

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PDB entries

Showing all 1 items

PDB-7uas:
Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization

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