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- ChemComp-S47: (3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate) -

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Basic information

EntryDatabase: PDB chemical components / ID: S47
NameName: (3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate)

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Chemical information

Composition
Formula: C28H25NO4 / Number of atoms: 58 / Formula weight: 439.502 / Formal charge: 0
Others

3q6y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S47 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3Q6Y
History
Create componentJan 13, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / PubChem / 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 12.01O=C(OC3C(OC(=O)Cc2c1ccccc1ccc2)CNC3)Cc5c4ccccc4ccc5
CACTVS 3.370O=C(Cc1cccc2ccccc12)O[CH]3CNC[CH]3OC(=O)Cc4cccc5ccccc45
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cccc2CC(=O)OC3CNCC3OC(=O)Cc4cccc5c4cccc5

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SMILES CANONICAL

CACTVS 3.370O=C(Cc1cccc2ccccc12)O[C@H]3CNC[C@@H]3OC(=O)Cc4cccc5ccccc45
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cccc2CC(=O)O[C@H]3CNC[C@@H]3OC(=O)Cc4cccc5c4cccc5

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InChI

InChI 1.03InChI=1S/C28H25NO4/c30-27(15-21-11-5-9-19-7-1-3-13-23(19)21)32-25-17-29-18-26(25)33-28(31)16-22-12-6-10-20-8-2-4-14-24(20)22/h1-14,25-26,29H,15-18H2/t25-,26-/m0/s1

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InChIKey

InChI 1.03ATWKPWWBTFNYMB-UIOOFZCWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate)
OpenEye OEToolkits 1.7.0[(3S,4S)-4-(2-naphthalen-1-ylethanoyloxy)pyrrolidin-3-yl] 2-naphthalen-1-ylethanoate

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PDB entries

Showing all 1 items

PDB-3q6y:
Endothiapepsin in complex with a pyrrolidine based inhibitor

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