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- ChemComp-XBR: 3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: XBR
NameName: 3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid

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Chemical information

Composition
Formula: C20H19ClN2O2 / Number of atoms: 44 / Formula weight: 354.83 / Formal charge: 0
Others

5aau

Type: non-polymer / PDB classification: HETAIN / Three letter code: XBR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AAU
History
Create componentJul 28, 2015
Initial releaseOct 14, 2015
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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

CACTVS 3.385OC(=O)CCN1CCc2c([nH]c3ccccc23)[CH]1c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3c([nH]2)C(N(CC3)CCC(=O)O)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCN1CCc2c([nH]c3ccccc23)[C@H]1c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3c([nH]2)[C@H](N(CC3)CCC(=O)O)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C20H19ClN2O2/c21-14-7-5-13(6-8-14)20-19-16(9-11-23(20)12-10-18(24)25)15-3-1-2-4-17(15)22-19/h1-8,20,22H,9-12H2,(H,24,25)/t20-/m1/s1

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InChIKey

InChI 1.03LVUWGHOKMIGPFO-HXUWFJFHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.63-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-5aau:
Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist

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