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- ChemComp-C47: METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9-BUTYLAMINO-6-HYDROXY-3,3,8-TR... -

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Basic information

EntryDatabase: PDB chemical components / ID: C47
NameName: methyl (3R)-1-[(5S,6S,8R)-5-amino-9-butylamino-6-hydroxy-3,3,8-trimethyl-9-oxo-nonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate

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Chemical information

Composition
Formula: C27H43N3O5 / Number of atoms: 78 / Formula weight: 489.647 / Formal charge: 0
Others

2v16

Type: non-polymer / Three letter code: C47 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2V16
History
Create componentMay 22, 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)CC(=O)N2c1ccccc1CC(C(=O)OC)C2
CACTVS 3.341CCCCNC(=O)[CH](C)C[CH](O)[CH](N)CC(C)(C)CC(=O)N1C[CH](Cc2ccccc12)C(=O)OC
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)CC(C(CC(C)(C)CC(=O)N1CC(Cc2c1cccc2)C(=O)OC)N)O

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SMILES CANONICAL

CACTVS 3.341CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](Cc2ccccc12)C(=O)OC
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC(C)(C)CC(=O)N1C[C@@H](Cc2c1cccc2)C(=O)OC)N)O

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InChI

InChI 1.03InChI=1S/C27H43N3O5/c1-6-7-12-29-25(33)18(2)13-23(31)21(28)15-27(3,4)16-24(32)30-17-20(26(34)35-5)14-19-10-8-9-11-22(19)30/h8-11,18,20-21,23,31H,6-7,12-17,28H2,1-5H3,(H,29,33)/t18-,20-,21+,23+/m1/s1

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InChIKey

InChI 1.03VROPGBJWKDHPPG-WQJYWUQFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate
OpenEye OEToolkits 1.5.0methyl (3R)-1-[(5S,6S,8R)-5-amino-9-butylamino-6-hydroxy-3,3,8-trimethyl-9-oxo-nonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate

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PDB entries

Showing all 1 items

PDB-2v16:
Crystal Structure of Renin with Inhibitor 3

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