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- ChemComp-7EJ: 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7EJ
NameName: 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C30H44N4O4 / Number of atoms: 82 / Formula weight: 524.695 / Formal charge: 0
Others

5tmk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7EJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TMK
History
Create componentOct 14, 2016
Initial releaseOct 18, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01C(CCn3c(C(N(CC(C)C)C2CNCC(C(=O)N1CCOCC1)C2)=O)ccc3c4ccccc4)COC
CACTVS 3.385COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4
OpenEye OEToolkits 2.0.6CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3ccc(n3CCCCOC)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4
OpenEye OEToolkits 2.0.6CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3ccc(n3CCCCOC)c4ccccc4

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InChI

InChI 1.03InChI=1S/C30H44N4O4/c1-23(2)22-34(26-19-25(20-31-21-26)29(35)32-14-17-38-18-15-32)30(36)28-12-11-27(24-9-5-4-6-10-24)33(28)13-7-8-16-37-3/h4-6,9-12,23,25-26,31H,7-8,13-22H2,1-3H3/t25-,26+/m1/s1

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InChIKey

InChI 1.03URICGOHQZDVMJG-FTJBHMTQSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 2.0.61-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]-5-phenyl-pyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5tmk:
Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor

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