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- ChemComp-71X: ~{N}-[(1~{R},2~{R})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 71X
NameName: ~{N}-[(1~{R},2~{R})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
Synonyms: XDM207PS2T2

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Chemical information

Composition
Formula: C20H23ClN2O3 / Number of atoms: 49 / Formula weight: 374.861 / Formal charge: 0
Others

5lpl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 71X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LPL
History
Create componentAug 13, 2016
Initial releaseAug 16, 2017
Modify synonymsMar 1, 2021
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

CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)N[CH]2[CH](O)CCc3ccc(Cl)cc23
OpenEye OEToolkits 2.0.5CCc1c(c([nH]c1C(=O)NC2c3cc(ccc3CCC2O)Cl)C)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)N[C@H]2[C@H](O)CCc3ccc(Cl)cc23
OpenEye OEToolkits 2.0.5CCc1c(c([nH]c1C(=O)N[C@@H]2c3cc(ccc3CC[C@H]2O)Cl)C)C(=O)C

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InChI

InChI 1.03InChI=1S/C20H23ClN2O3/c1-4-14-17(11(3)24)10(2)22-19(14)20(26)23-18-15-9-13(21)7-5-12(15)6-8-16(18)25/h5,7,9,16,18,22,25H,4,6,8H2,1-3H3,(H,23,26)/t16-,18-/m1/s1

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InChIKey

InChI 1.03KVJAGYRUNZONPJ-SJLPKXTDSA-N

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PDB entries

Showing all 1 items

PDB-5lpl:
Crystal structure of the bromodomain of human CREBBP bound to the inhibitor XDM3c

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