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- ChemComp-LPN: (3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclopropyl-4-{4... -

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Basic information

EntryDatabase: PDB chemical components / ID: LPN
NameName: (3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide

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Chemical information

Composition
Formula: C35H41Cl3N2O4 / Number of atoms: 85 / Formula weight: 660.07 / Formal charge: 0
Others

3o9l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LPN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O9L
History
Create componentAug 11, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 12.01O=C(N(C1CC1)Cc2cc(ccc2Cl)CCCOC)C5C(c4ccc(OCCOc3c(Cl)cc(cc3Cl)C)cc4)CCNC5
CACTVS 3.370COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[CH]3CNCC[CH]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)c1
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1)Cl)OCCOc2ccc(cc2)C3CCNCC3C(=O)N(Cc4cc(ccc4Cl)CCCOC)C5CC5)Cl

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SMILES CANONICAL

CACTVS 3.370COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)c1
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1)Cl)OCCOc2ccc(cc2)[C@H]3CCNC[C@@H]3C(=O)N(Cc4cc(ccc4Cl)CCCOC)C5CC5)Cl

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InChI

InChI 1.03InChI=1S/C35H41Cl3N2O4/c1-23-18-32(37)34(33(38)19-23)44-17-16-43-28-10-6-25(7-11-28)29-13-14-39-21-30(29)35(41)40(27-8-9-27)22-26-20-24(4-3-15-42-2)5-12-31(26)36/h5-7,10-12,18-20,27,29-30,39H,3-4,8-9,13-17,21-22H2,1-2H3/t29-,30+/m1/s1

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InChIKey

InChI 1.03RDCUZWVELSAOBC-IHLOFXLRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide
OpenEye OEToolkits 1.7.0(3R,4S)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methyl-phenoxy)ethoxy]phenyl]piperidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3o9l:
Design and optimisation of new piperidines as renin inhibitors

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