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- ChemComp-0LS: N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline -

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Basic information

EntryDatabase: PDB chemical components / ID: 0LS
NameName: N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline

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Chemical information

Composition
Formula: C24H25ClN2 / Number of atoms: 52 / Formula weight: 376.922 / Formal charge: 0
Others

4gj6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0LS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GJ6
History
Create componentAug 16, 2012
Initial releaseMar 6, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Clc1ccc(cc1)N(c2ccccc2)CC3C(CNC3)Cc4ccccc4
CACTVS 3.370Clc1ccc(cc1)N(C[CH]2CNC[CH]2Cc3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC2CNCC2CN(c3ccccc3)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.370Clc1ccc(cc1)N(C[C@@H]2CNC[C@H]2Cc3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H]2CNC[C@H]2CN(c3ccccc3)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C24H25ClN2/c25-22-11-13-24(14-12-22)27(23-9-5-2-6-10-23)18-21-17-26-16-20(21)15-19-7-3-1-4-8-19/h1-14,20-21,26H,15-18H2/t20-,21+/m1/s1

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InChIKey

InChI 1.03FCWGSUKXROLTNW-RTWAWAEBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline
OpenEye OEToolkits 1.7.64-chloranyl-N-phenyl-N-[[(3S,4S)-4-(phenylmethyl)pyrrolidin-3-yl]methyl]aniline

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PDB entries

Showing all 1 items

PDB-4gj6:
Crystal structure of renin in complex with NVP-AYZ832 (compound 6a)

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