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- ChemComp-0HT: methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0HT
NameName: methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C28H48N4O5 / Number of atoms: 85 / Formula weight: 520.705 / Formal charge: 0
Others

5er1

GKL

ILE

0A9

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0HT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ER1 / Model coordinates details: not provided / Subcomponent: GKL, ILE, 0A9
History
Create componentSep 14, 2008
Other modificationSep 28, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=C(OC)C(NC(=O)C(NC(=O)C(NCC(O)C(N)CC(C)C)C(C)C)C(C)CC)Cc1ccccc1
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH](NC[CH](O)[CH](N)CC(C)C)C(C)C)C(=O)N[CH](Cc1ccccc1)C(=O)OC
OpenEye OEToolkits 1.7.0CCC(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC)NC(=O)C(C(C)C)NCC(C(CC(C)C)N)O

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
OpenEye OEToolkits 1.7.0CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)NC(=O)[C@H](C(C)C)NC[C@@H]([C@H](CC(C)C)N)O

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InChI

InChI 1.03InChI=1S/C28H48N4O5/c1-8-19(6)25(27(35)31-22(28(36)37-7)15-20-12-10-9-11-13-20)32-26(34)24(18(4)5)30-16-23(33)21(29)14-17(2)3/h9-13,17-19,21-25,30,33H,8,14-16,29H2,1-7H3,(H,31,35)(H,32,34)/t19-,21-,22-,23-,24-,25-/m0/s1

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InChIKey

InChI 1.03JAELWYBMQVXTOC-ACUVNOOJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate
OpenEye OEToolkits 1.7.0methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-azanyl-2-hydroxy-5-methyl-hexyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoate

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PDB entries

Showing all 1 items

PDB-5er1:
A rational approach to the design of antihypertensives. X-ray studies of complexes between aspartic proteinases and aminoalcohol renin inhibitors

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