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- ChemComp-JHL: (6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: JHL
NameName: (6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
Synonyms: CCS1477; Inobrodib

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Chemical information

Composition
Formula: C30H32F2N4O3 / Number of atoms: 71 / Formula weight: 534.597 / Formal charge: 0
Others

7xh6

Type: non-polymer / PDB classification: HETAIN / Three letter code: JHL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XH6
History
Create componentApr 21, 2022
Initial releaseJul 27, 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

CACTVS 3.385CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6ccc(F)c(F)c6
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(=O)N5c6ccc(c(c6)F)F

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1CC[C@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6ccc(F)c(F)c6
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N5c6ccc(c(c6)F)F

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InChI

InChI 1.03InChI=1S/C30H32F2N4O3/c1-17-29(18(2)39-34-17)19-7-14-26-25(15-19)33-30(36(26)20-8-11-22(38-3)12-9-20)27-5-4-6-28(37)35(27)21-10-13-23(31)24(32)16-21/h7,10,13-16,20,22,27H,4-6,8-9,11-12H2,1-3H3/t20-,22-,27-/m0/s1

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InChIKey

InChI 1.03SKDNDJWEBPQKCS-CLHVYKLBSA-N

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PDB entries

Showing all 5 items

PDB-7xh6:
Crystal structure of CBP bromodomain liganded with CCS1477

PDB-8fup:
Bromodomain of CBP liganded with BMS-536924 and CCS-1477

PDB-8fv2:
Bromodomain of CBP liganded with CCS-1477

PDB-8fvf:
Bromodomain of EP300 liganded with CCS-1477

PDB-8fvk:
First bromodomain of BRD4 liganded with CCS-1477

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