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- ChemComp-6YI: (4S)-N-(3H-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentyl]carbon... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6YI
NameName: (4S)-N-(3H-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-1,1-bis(oxidanylidene)-1,3-thiazolidine-4-carboxamide

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Chemical information

Composition
Formula: C24H26N4O5S / Number of atoms: 60 / Formula weight: 482.552 / Formal charge: 0
Others

7vi0

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6YI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VI0
History
Create componentSep 27, 2021
Initial releaseApr 27, 2022
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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)N3C[S](=O)(=O)C[CH]3C(=O)Nc4cccc5[nH]ncc45
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CCCC2)C(=O)N3CS(=O)(=O)CC3C(=O)Nc4cccc5c4cn[nH]5

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)C2(CCCC2)C(=O)N3C[S](=O)(=O)C[C@@H]3C(=O)Nc4cccc5[nH]ncc45
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CCCC2)C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc4cccc5c4cn[nH]5

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InChI

InChI 1.03InChI=1S/C24H26N4O5S/c1-33-17-9-7-16(8-10-17)24(11-2-3-12-24)23(30)28-15-34(31,32)14-21(28)22(29)26-19-5-4-6-20-18(19)13-25-27-20/h4-10,13,21H,2-3,11-12,14-15H2,1H3,(H,25,27)(H,26,29)/t21-/m1/s1

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InChIKey

InChI 1.03VWZAAFMUYDNGED-OAQYLSRUSA-N

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PDB entries

Showing all 1 items

PDB-7vi0:
Crystal structure of EP300 HAT domain in complex with compound 11

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