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- ChemComp-Y8A: 9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y8A
NameName: 9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline

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Chemical information

Composition
Formula: C20H19ClN2O / Number of atoms: 43 / Formula weight: 338.831 / Formal charge: 0
Others

6v3r

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y8A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V3R
History
Create componentNov 29, 2019
Initial releaseFeb 26, 2020
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

ACDLabs 12.01c1c2c(ccc1OC)n(c3c2CCN=C3C)Cc4ccc(cc4)Cl
CACTVS 3.385COc1ccc2n(Cc3ccc(Cl)cc3)c4C(=NCCc4c2c1)C
OpenEye OEToolkits 2.0.7CC1=NCCc2c1n(c3c2cc(cc3)OC)Cc4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ccc2n(Cc3ccc(Cl)cc3)c4C(=NCCc4c2c1)C
OpenEye OEToolkits 2.0.7CC1=NCCc2c1n(c3c2cc(cc3)OC)Cc4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C20H19ClN2O/c1-13-20-17(9-10-22-13)18-11-16(24-2)7-8-19(18)23(20)12-14-3-5-15(21)6-4-14/h3-8,11H,9-10,12H2,1-2H3

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InChIKey

InChI 1.03SRMUEFRMPPZYOH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline
OpenEye OEToolkits 2.0.79-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydropyrido[3,4-b]indole

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PDB entries

Showing all 1 items

PDB-6v3r:
Crystal structure of murine cycloxygenase in complex with a harmaline analog, 4,9-dihydro-3H-pyrido[3,4-b]indole

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