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- ChemComp-LPQ: (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopr... -

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Basic information

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

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Chemical information

Composition
Formula: C34H39Cl3N4O3 / Number of atoms: 83 / Formula weight: 658.057 / Formal charge: 0
Others

3oag

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LPQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OAG
History
Create componentAug 11, 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)CNC3CC3)C6C(c5ccc(OCCOc4c(Cl)cc(cc4Cl)C)nc5)CCNC6
CACTVS 3.370Cc1cc(Cl)c(OCCOc2ccc(cn2)[CH]3CCNC[CH]3C(=O)N(Cc4cc(CNC5CC5)ccc4Cl)C6CC6)c(Cl)c1
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)C3CCNCC3C(=O)N(Cc4cc(ccc4Cl)CNC5CC5)C6CC6)Cl

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SMILES CANONICAL

CACTVS 3.370Cc1cc(Cl)c(OCCOc2ccc(cn2)[C@H]3CCNC[C@@H]3C(=O)N(Cc4cc(CNC5CC5)ccc4Cl)C6CC6)c(Cl)c1
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)[C@H]3CCNC[C@@H]3C(=O)N(Cc4cc(ccc4Cl)CNC5CC5)C6CC6)Cl

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InChI

InChI 1.03InChI=1S/C34H39Cl3N4O3/c1-21-14-30(36)33(31(37)15-21)44-13-12-43-32-9-3-23(18-40-32)27-10-11-38-19-28(27)34(42)41(26-6-7-26)20-24-16-22(2-8-29(24)35)17-39-25-4-5-25/h2-3,8-9,14-16,18,25-28,38-39H,4-7,10-13,17,19-20H2,1H3/t27-,28+/m1/s1

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InChIKey

InChI 1.03MUNGQQYSICIEKG-IZLXSDGUSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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