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- ChemComp-6TI: (2R)-N-(2H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbon... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6TI
NameName: (2R)-N-(2H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C25H28N4O3 / Number of atoms: 60 / Formula weight: 432.515 / Formal charge: 0
Others

7vhz

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6TI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VHZ
History
Create componentSep 27, 2021
Initial releaseApr 27, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[CH]3C(=O)Nc4cccc5[nH]ncc45
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CCCC2)C(=O)N3CCCC3C(=O)Nc4cccc5c4cn[nH]5

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4cccc5[nH]ncc45
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4cccc5c4cn[nH]5

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InChI

InChI 1.03InChI=1S/C25H28N4O3/c1-32-18-11-9-17(10-12-18)25(13-2-3-14-25)24(31)29-15-5-8-22(29)23(30)27-20-6-4-7-21-19(20)16-26-28-21/h4,6-7,9-12,16,22H,2-3,5,8,13-15H2,1H3,(H,26,28)(H,27,30)/t22-/m1/s1

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InChIKey

InChI 1.03KRGAGJKQQRBFEC-JOCHJYFZSA-N

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PDB entries

Showing all 1 items

PDB-7vhz:
Crystal structure of EP300 HAT domain in complex with compound 7

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