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- ChemComp-C40: N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-... -

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Basic information

EntryDatabase: PDB chemical components / ID: C40
NameName: N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide

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Chemical information

Composition
Formula: C25H43N3O5 / Number of atoms: 76 / Formula weight: 465.626 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: C40 / Ideal coordinates details: Corina V3.40
History
Create componentMay 21, 2007
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 10.04O=C(NCCCC)C(C)CC(O)C(N)CC(C)CNC(=O)c1ccccc1OCCCOC
CACTVS 3.341CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](C)CNC(=O)c1ccccc1OCCCOC
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)CC(C(CC(C)CNC(=O)c1ccccc1OCCCOC)N)O

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SMILES CANONICAL

CACTVS 3.341CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)CNC(=O)c1ccccc1OCCCOC
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)C[C@@H]([C@H](C[C@@H](C)CNC(=O)c1ccccc1OCCCOC)N)O

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InChI

InChI 1.03InChI=1S/C25H43N3O5/c1-5-6-12-27-24(30)19(3)16-22(29)21(26)15-18(2)17-28-25(31)20-10-7-8-11-23(20)33-14-9-13-32-4/h7-8,10-11,18-19,21-22,29H,5-6,9,12-17,26H2,1-4H3,(H,27,30)(H,28,31)/t18-,19-,21+,22+/m1/s1

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InChIKey

InChI 1.03HCEVFKSMFFEYMG-WKDRNLAYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
OpenEye OEToolkits 1.5.0N-[(2R,4S,5S,7R)-4-amino-8-butylamino-5-hydroxy-2,7-dimethyl-8-oxo-octyl]-2-(3-methoxypropoxy)benzamide

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PDB entries

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PDB-2v13:
Crystal Structure of Renin with Inhibitor 7

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