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- ChemComp-C39: N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-M... -

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Basic information

EntryDatabase: PDB chemical components / ID: C39
NameName: N-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-2-(1-methylethyl)-8-oxooctyl]-2-(3-methoxypropoxy)benzamide

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Chemical information

Composition
Formula: C27H47N3O5 / Number of atoms: 82 / Formula weight: 493.679 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: C39 / 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(C)C)CNC(=O)c1ccccc1OCCCOC
CACTVS 3.341CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](CNC(=O)c1ccccc1OCCCOC)C(C)C
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)CC(C(CC(CNC(=O)c1ccccc1OCCCOC)C(C)C)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](CNC(=O)c1ccccc1OCCCOC)C(C)C
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)C[C@@H]([C@H](C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C)N)O

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InChI

InChI 1.03InChI=1S/C27H47N3O5/c1-6-7-13-29-26(32)20(4)16-24(31)23(28)17-21(19(2)3)18-30-27(33)22-11-8-9-12-25(22)35-15-10-14-34-5/h8-9,11-12,19-21,23-24,31H,6-7,10,13-18,28H2,1-5H3,(H,29,32)(H,30,33)/t20-,21-,23+,24+/m1/s1

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InChIKey

InChI 1.03JYPXLSXKONMTFW-HTDNTCHWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-2-(1-methylethyl)-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
OpenEye OEToolkits 1.5.0N-[(2S,4S,5S,7R)-4-amino-8-butylamino-5-hydroxy-7-methyl-8-oxo-2-propan-2-yl-octyl]-2-(3-methoxypropoxy)benzamide

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PDB entries

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PDB-2v12:
Crystal Structure of Renin with Inhibitor 8

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