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- ChemComp-C80: (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO... -

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Basic information

EntryDatabase: PDB chemical components / ID: C80
NameName: (2S,4S,5R,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl 1-benzyl-1H-indole-3-carboxylate

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Chemical information

Composition
Formula: C30H41N3O4 / Number of atoms: 78 / Formula weight: 507.664 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: C80 / Ideal coordinates details: Corina V3.40
History
Create componentMay 21, 2007
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)COC(=O)c2c1ccccc1n(c2)Cc3ccccc3
CACTVS 3.341CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](C)COC(=O)c1cn(Cc2ccccc2)c3ccccc13
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)CC(C(CC(C)COC(=O)c1cn(c2c1cccc2)Cc3ccccc3)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)COC(=O)c1cn(Cc2ccccc2)c3ccccc13
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)CC([C@H](C[C@H](C)COC(=O)c1cn(c2c1cccc2)Cc3ccccc3)N)O

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InChI

InChI 1.03InChI=1S/C30H41N3O4/c1-4-5-15-32-29(35)22(3)17-28(34)26(31)16-21(2)20-37-30(36)25-19-33(18-23-11-7-6-8-12-23)27-14-10-9-13-24(25)27/h6-14,19,21-22,26,28,34H,4-5,15-18,20,31H2,1-3H3,(H,32,35)/t21-,22+,26-,28+/m0/s1

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InChIKey

InChI 1.03XZLFXZZCYRJLTI-PGVSFRRCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,4S,5R,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl 1-benzyl-1H-indole-3-carboxylate
OpenEye OEToolkits 1.5.0[(2S,4S,7R)-4-amino-8-butylamino-5-hydroxy-2,7-dimethyl-8-oxo-octyl] 1-(phenylmethyl)indole-3-carboxylate

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PDB-2v11:
Crystal Structure of Renin with Inhibitor 6

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