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- ChemComp-LPO: (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LPO
NameName: (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide
Synonyms: (3'S,4'R)-6-[2-(2,6-Dichloro-4-methyl-phenoxy)-ethoxy]-4'-hydroxy-1',2',3',4',5',6'-hexahydro-[3,4']bipyridinyl-3'-carboxylic acid [2-chloro-5-(2-methoxy-ethyl)-benzyl]-cyclopropyl-amide

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Chemical information

Composition
Formula: C33H38Cl3N3O5 / Number of atoms: 82 / Formula weight: 663.031 / Formal charge: 0
Others

3oad

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LPO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OAD
History
Create componentAug 12, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 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

ACDLabs 12.01O=C(N(C1CC1)Cc2cc(ccc2Cl)CCOC)C5C(O)(c4ccc(OCCOc3c(Cl)cc(cc3Cl)C)nc4)CCNC5
CACTVS 3.370COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[CH]3CNCC[C]3(O)c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)nc4)c1
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)C3(CCNCC3C(=O)N(Cc4cc(ccc4Cl)CCOC)C5CC5)O)Cl

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SMILES CANONICAL

CACTVS 3.370COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)nc4)c1
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)[C@]3(CCNC[C@@H]3C(=O)N(Cc4cc(ccc4Cl)CCOC)C5CC5)O)Cl

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InChI

InChI 1.03InChI=1S/C33H38Cl3N3O5/c1-21-15-28(35)31(29(36)16-21)44-14-13-43-30-8-4-24(18-38-30)33(41)10-11-37-19-26(33)32(40)39(25-5-6-25)20-23-17-22(9-12-42-2)3-7-27(23)34/h3-4,7-8,15-18,25-26,37,41H,5-6,9-14,19-20H2,1-2H3/t26-,33+/m1/s1

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InChIKey

InChI 1.03ACRSSIRQZLKXJN-NYFMKLKXSA-N

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SYSTEMATIC NAME

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

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PDB entries

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PDB-3oad:
Design and optimization of new piperidines as renin inhibitors

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