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- ChemComp-H43: 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: H43
NameName: 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid
Synonyms: Evocalcet

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Chemical information

Composition
Formula: C24H26N2O2 / Number of atoms: 54 / Formula weight: 374.475 / Formal charge: 0
Others

7dd7

Type: non-polymer / PDB classification: HETAIN / Three letter code: H43 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DD7
History
Create componentNov 2, 2020
Modify synonymsJun 1, 2021
Initial releaseJun 16, 2021
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

CACTVS 3.385C[CH](N[CH]1CCN(C1)c2ccc(CC(O)=O)cc2)c3cccc4ccccc34
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)NC3CCN(C3)c4ccc(cc4)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](N[C@H]1CCN(C1)c2ccc(CC(O)=O)cc2)c3cccc4ccccc34
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)N[C@H]3CCN(C3)c4ccc(cc4)CC(=O)O

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InChI

InChI 1.03InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1

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InChIKey

InChI 1.03RZNUIYPHQFXBAN-XLIONFOSSA-N

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PDB entries

Showing all 2 items

PDB-7dd7:
Structure of Calcium-Sensing Receptor in complex with Evocalcet

PDB-7m3g:
Asymmetric Activation of the Calcium Sensing Receptor Homodimer

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