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- ChemComp-YP1: 2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan... -

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Basic information

EntryDatabase: PDB chemical components / ID: YP1
NameName: 2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
Commentantagonist, hormone*YM

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Chemical information

Composition
Formula: C24H25ClN2O2 / Number of atoms: 54 / Formula weight: 408.921 / Formal charge: 0
OthersType: non-polymer / PDB classification: HETAIN / Three letter code: YP1 / Ideal coordinates details: Corina
History
Create componentMar 18, 2021
Initial releaseJun 16, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 12.01N#Cc1c(cccc1Cl)OCC(O)CNC(C)(C)Cc1cc2ccccc2cc1
CACTVS 3.385CC(C)(Cc1ccc2ccccc2c1)NC[CH](O)COc3cccc(Cl)c3C#N
OpenEye OEToolkits 2.0.7CC(C)(Cc1ccc2ccccc2c1)NCC(COc3cccc(c3C#N)Cl)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc3cccc(Cl)c3C#N
OpenEye OEToolkits 2.0.7CC(C)(Cc1ccc2ccccc2c1)NC[C@H](COc3cccc(c3C#N)Cl)O

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InChI

InChI 1.03InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1

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InChIKey

InChI 1.03PZUJQWHTIRWCID-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
OpenEye OEToolkits 2.0.72-chloranyl-6-[(2~{R})-3-[(2-methyl-1-naphthalen-2-yl-propan-2-yl)amino]-2-oxidanyl-propoxy]benzenecarbonitrile

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PDB entries

Showing all 4 items

PDB-7dd5:
Structure of Calcium-Sensing Receptor in complex with NPS-2143

PDB-7m3e:
Asymmetric Activation of the Calcium Sensing Receptor Homodimer

PDB-7m3j:
Asymmetric Activation of the Calcium Sensing Receptor Homodimer

PDB-7sin:
Structure of negative allosteric modulator-bound inactive human calcium-sensing receptor

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