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- ChemComp-R0G: 4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: R0G
NameName: 4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile

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Chemical information

Composition
Formula: C21H23N3O / Number of atoms: 48 / Formula weight: 333.427 / Formal charge: 0
Others

6uza

Type: non-polymer / PDB classification: HETAIN / Three letter code: R0G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UZA
History
Create componentJan 21, 2020
Initial releaseMar 18, 2020
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01c21c(cccc1)C(C(C2)N3CCCC(C3)N)Oc4ccc(cc4)C#N
CACTVS 3.385N[CH]1CCCN(C1)[CH]2Cc3ccccc3[CH]2Oc4ccc(cc4)C#N
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2Oc3ccc(cc3)C#N)N4CCCC(C4)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H]1CCCN(C1)[C@@H]2Cc3ccccc3[C@H]2Oc4ccc(cc4)C#N
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@H]([C@@H]2Oc3ccc(cc3)C#N)N4CCC[C@H](C4)N

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InChI

InChI 1.03InChI=1S/C21H23N3O/c22-13-15-7-9-18(10-8-15)25-21-19-6-2-1-4-16(19)12-20(21)24-11-3-5-17(23)14-24/h1-2,4,6-10,17,20-21H,3,5,11-12,14,23H2/t17-,20-,21-/m1/s1

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InChIKey

InChI 1.03IVKKIBLLVHIRDV-DUXKGJEZSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile
OpenEye OEToolkits 2.0.74-[[(1~{R},2~{R})-2-[(3~{R})-3-azanylpiperidin-1-yl]-2,3-dihydro-1~{H}-inden-1-yl]oxy]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-6uza:
Cryo-EM structure of human TRPC6 in complex with antagonist AM-1473

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