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- ChemComp-O37: N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: O37
NameName: N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide

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Chemical information

Composition
Formula: C29H31FN4O2 / Number of atoms: 67 / Formula weight: 486.58 / Formal charge: 0
Others

6p5v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O37 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P5V
History
Create componentJun 5, 2019
Initial releaseSep 11, 2019
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 12.01N(C(c1cc(C)ccc1)=O)C2C(=O)N(CC)c4c(C2c3ccc(cc3)F)c(C)nn4C5CC=CCC5
CACTVS 3.385CCN1C(=O)[CH](NC(=O)c2cccc(C)c2)[CH](c3ccc(F)cc3)c4c(C)nn([CH]5CCC=CC5)c14
OpenEye OEToolkits 2.0.7CCN1c2c(c(nn2C3CCC=CC3)C)C(C(C1=O)NC(=O)c4cccc(c4)C)c5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.385CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c3ccc(F)cc3)c4c(C)nn([C@H]5CCC=CC5)c14
OpenEye OEToolkits 2.0.7CCN1c2c(c(nn2[C@H]3CCC=CC3)C)[C@@H]([C@@H](C1=O)NC(=O)c4cccc(c4)C)c5ccc(cc5)F

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InChI

InChI 1.03InChI=1S/C29H31FN4O2/c1-4-33-28-24(19(3)32-34(28)23-11-6-5-7-12-23)25(20-13-15-22(30)16-14-20)26(29(33)36)31-27(35)21-10-8-9-18(2)17-21/h5-6,8-10,13-17,23,25-26H,4,7,11-12H2,1-3H3,(H,31,35)/t23-,25+,26+/m1/s1

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InChIKey

InChI 1.03DRGYLPYZJGVISN-AFESJLNVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide
OpenEye OEToolkits 2.0.7~{N}-[(4~{S},5~{S})-1-[(1~{S})-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxidanylidene-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]-3-methyl-benzamide

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PDB entries

Showing all 1 items

PDB-6p5v:
Structure of DCN1 bound to N-((4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-3-methylbenzamide

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