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- ChemComp-D0I: [(3~{R})-3-phenyl-1-(phenylmethyl)pyrrolidin-3-yl]methanol -

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Basic information

EntryDatabase: PDB chemical components / ID: D0I
NameName: [(3~{R})-3-phenyl-1-(phenylmethyl)pyrrolidin-3-yl]methanol

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Chemical information

Composition
Formula: C18H21NO / Number of atoms: 41 / Formula weight: 267.365 / Formal charge: 0
Others

7xef

Type: non-polymer / PDB classification: HETAIN / Three letter code: D0I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XEF
History
Create componentApr 6, 2022
Initial releaseJan 18, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC[C]1(CCN(Cc2ccccc2)C1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCC(C2)(CO)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385OC[C@]1(CCN(Cc2ccccc2)C1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CC[C@@](C2)(CO)c3ccccc3

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InChI

InChI 1.03InChI=1S/C18H21NO/c20-15-18(17-9-5-2-6-10-17)11-12-19(14-18)13-16-7-3-1-4-8-16/h1-10,20H,11-15H2/t18-/m1/s1

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InChIKey

InChI 1.03SEKWWCPJXPJZKJ-GOSISDBHSA-N

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PDB entries

Showing all 1 items

PDB-7xef:
Crystal Structure of the Y53F/N55A mutant of LEH complexed with (R)-(1-benzyl-3-phenylpyrrolidin-3-yl)methanol

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