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- ChemComp-JHF: (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: JHF
NameName: (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoranyl-4-methoxy-phenyl)piperidin-2-one

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Chemical information

Composition
Formula: C29H32FN5O5S / Number of atoms: 73 / Formula weight: 581.658 / Formal charge: 0
Others

7xhe

Type: non-polymer / PDB classification: HETAIN / Three letter code: JHF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XHE
History
Create componentApr 21, 2022
Initial releaseJul 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(cc1F)N2[CH](CCCC2=O)c3nc4cc(ccc4n3[CH]5CCN(C5)[S](C)(=O)=O)c6c(C)onc6C
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCN(C4)S(=O)(=O)C)C5CCCC(=O)N5c6ccc(c(c6)F)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1F)N2[C@@H](CCCC2=O)c3nc4cc(ccc4n3[C@@H]5CCN(C5)[S](C)(=O)=O)c6c(C)onc6C
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3[C@@H]4CCN(C4)S(=O)(=O)C)[C@@H]5CCCC(=O)N5c6ccc(c(c6)F)OC

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InChI

InChI 1.03InChI=1S/C29H32FN5O5S/c1-17-28(18(2)40-32-17)19-8-10-24-23(14-19)31-29(35(24)21-12-13-33(16-21)41(4,37)38)25-6-5-7-27(36)34(25)20-9-11-26(39-3)22(30)15-20/h8-11,14-15,21,25H,5-7,12-13,16H2,1-4H3/t21-,25+/m1/s1

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InChIKey

InChI 1.03IXWWSEVQKVTANB-BWKNWUBXSA-N

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PDB entries

Showing all 1 items

PDB-7xhe:
Crystal structure of CBP bromodomain liganded with CCS151

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