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- ChemComp-9IG: 3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 9IG
NameName: 3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine

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Chemical information

Composition
Formula: C18H22ClNO / Number of atoms: 43 / Formula weight: 303.826 / Formal charge: 0
Others

7sil

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9IG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SIL
History
Create componentOct 15, 2021
Initial releaseJan 19, 2022
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 12.01Clc1ccccc1CCCNC(C)c1cccc(OC)c1
CACTVS 3.385COc1cccc(c1)[CH](C)NCCCc2ccccc2Cl
OpenEye OEToolkits 2.0.7CC(c1cccc(c1)OC)NCCCc2ccccc2Cl

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)[C@@H](C)NCCCc2ccccc2Cl
OpenEye OEToolkits 2.0.7C[C@H](c1cccc(c1)OC)NCCCc2ccccc2Cl

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InChI

InChI 1.03InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1

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InChIKey

InChI 1.03ZVQUCWXZCKWZBP-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine
OpenEye OEToolkits 2.0.73-(2-chlorophenyl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]propan-1-amine

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PDB entries

Showing all 6 items

PDB-7sil:
Structure of positive allosteric modulator-bound active human calcium-sensing receptor

PDB-9asb:
Structure of human calcium-sensing receptor in complex with chimeric Gq (miniGisq) protein in nanodiscs

PDB-9avg:
Structure of human calcium-sensing receptor in complex with chimeric Gs (miniGis) protein in nanodiscs

PDB-9avl:
Structure of human calcium-sensing receptor in complex with Gi3 protein in nanodiscs

PDB-9axf:
Structure of human calcium-sensing receptor in complex with chimeric Gq (miniGisq) protein in detergent

PDB-9ayf:
Structure of human calcium-sensing receptor in complex with Gi1 (miniGi1) protein in detergent

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