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- ChemComp-MJQ: N-(3-azanylpropyl)-N-[(1R)-1-[7-chloranyl-4-oxidanylidene-3-(phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: MJQ
Status

6LX

Status: Obsoleted / Replaced by: 6LX
NameName: N-(3-azanylpropyl)-N-[(1R)-1-[7-chloranyl-4-oxidanylidene-3-(phenylmethyl)chromen-2-yl]-2-methyl-propyl]-4-methyl-benzamide

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Chemical information

Composition
Formula: C31H33ClN2O3 / Number of atoms: 70 / Formula weight: 517.058 / Formal charge: 0
Others

4bxn

Type: non-polymer / PDB classification: HETAIN / Three letter code: MJQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BXN
History
Create componentJul 15, 2013
Initial releaseJul 31, 2013
Modify descriptorSep 5, 2014
Obsolete componentSep 14, 2014
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 12.01O=C(c1ccc(cc1)C)N(CCCN)C(C=3Oc2cc(Cl)ccc2C(=O)C=3Cc4ccccc4)C(C)C
CACTVS 3.385CC(C)[CH](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3ccccc3)C(=O)c4ccc(Cl)cc4O2
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)C(=O)N(CCCN)C(C2=C(C(=O)c3ccc(cc3O2)Cl)Cc4ccccc4)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3ccccc3)C(=O)c4ccc(Cl)cc4O2
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)C(=O)N(CCCN)[C@@H](C2=C(C(=O)c3ccc(cc3O2)Cl)Cc4ccccc4)C(C)C

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InChI

InChI 1.03InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1

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InChIKey

InChI 1.03PGXYIBJJCLWJST-MUUNZHRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl]-4-methylbenzamide
OpenEye OEToolkits 1.9.2N-(3-azanylpropyl)-N-[(1R)-1-[7-chloranyl-4-oxidanylidene-3-(phenylmethyl)chromen-2-yl]-2-methyl-propyl]-4-methyl-benzamide

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