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- ChemComp-73B: 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-te... -

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Basic information

EntryDatabase: PDB chemical components / ID: 73B
NameName: 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid

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Chemical information

Composition
Formula: C25H23ClN2O3 / Number of atoms: 54 / Formula weight: 434.915 / Formal charge: 0
Others

4bjx

Type: non-polymer / PDB classification: HETAIN / Three letter code: 73B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4bjx
History
Create componentApr 22, 2013
Initial releaseOct 2, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)c4ccc(c1ccc3c(c1)C(Nc2ccc(Cl)cc2)CC(N3C(=O)C)C)cc4
CACTVS 3.385C[CH]1C[CH](Nc2ccc(Cl)cc2)c3cc(ccc3N1C(C)=O)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.9.2CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c3cc(ccc3N1C(C)=O)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.9.2C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1

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InChIKey

InChI 1.03FAWSUKOIROHXAP-NPMXOYFQSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid
OpenEye OEToolkits 1.9.24-[(2S,4R)-4-[(4-chlorophenyl)amino]-1-ethanoyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

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PDB entries

Showing all 4 items

PDB-4bjx:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH GSK1324726A (I-BET726)

PDB-4uyf:
N-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A)

PDB-4uyg:
C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A)

PDB-7amc:
SmBRD3(2), Bromodomain 2 of the Bromodomain 3 protein from Schistosoma mansoni in complex with iBET726

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