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- ChemComp-RN5: 4-{(2S, 4R)-1-acetyl-4-[(1-benzothiophen-6-yl)amino]-2-methyl-1,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: RN5
NameName: 4-{(2S, 4R)-1-acetyl-4-[(1-benzothiophen-6-yl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid
Synonyms: 4-[(2~{S},4~{R})-4-(1-benzothiophen-6-ylamino)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-6-yl]benzoic acid

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Chemical information

Composition
Formula: C27H24N2O3S / Number of atoms: 57 / Formula weight: 456.556 / Formal charge: 0
Others

7amh

Type: non-polymer / PDB classification: HETAIN / Three letter code: RN5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AMH
History
Create componentOct 9, 2020
Modify nameOct 23, 2020
Modify synonymsMar 13, 2021
Initial releaseOct 20, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385C[CH]1C[CH](Nc2ccc3ccsc3c2)c4cc(ccc4N1C(C)=O)c5ccc(cc5)C(O)=O
OpenEye OEToolkits 2.0.7CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc5ccsc5c4

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SMILES CANONICAL

CACTVS 3.385C[C@H]1C[C@@H](Nc2ccc3ccsc3c2)c4cc(ccc4N1C(C)=O)c5ccc(cc5)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc5ccsc5c4

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InChI

InChI 1.03InChI=1S/C27H24N2O3S/c1-16-13-24(28-22-9-7-19-11-12-33-26(19)15-22)23-14-21(8-10-25(23)29(16)17(2)30)18-3-5-20(6-4-18)27(31)32/h3-12,14-16,24,28H,13H2,1-2H3,(H,31,32)/t16-,24+/m0/s1

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InChIKey

InChI 1.03PSXHCEJOKMTHEO-UPCLLVRISA-N

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PDB entries

Showing all 1 items

PDB-7amh:
SmBRD3(2), Second Bromodomain of Bromodomain 3 from Schistosoma mansoni in complex with DM-A-33, an iBET726 analogue

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