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- ChemComp-3JO: N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3JO
NameName: N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide

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Chemical information

Composition
Formula: C33H41N5O5S / Number of atoms: 85 / Formula weight: 619.774 / Formal charge: 0
Others

4w9k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3JO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4W9K
History
Create componentAug 28, 2014
Modify descriptorSep 5, 2014
Initial releaseSep 10, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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(NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)Cc4ccccc4)C
CACTVS 3.385CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C
OpenEye OEToolkits 1.9.2Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C(Cc4ccccc4)NC(=O)C)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C
OpenEye OEToolkits 1.9.2Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)C)O

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InChI

InChI 1.03InChI=1S/C33H41N5O5S/c1-20-28(44-19-35-20)24-13-11-23(12-14-24)17-34-31(42)27-16-25(40)18-38(27)32(43)29(33(3,4)5)37-30(41)26(36-21(2)39)15-22-9-7-6-8-10-22/h6-14,19,25-27,29,40H,15-18H2,1-5H3,(H,34,42)(H,36,39)(H,37,41)/t25-,26+,27+,29-/m1/s1

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InChIKey

InChI 1.03ALYDGEQICGMVIP-UYIZUTNXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
OpenEye OEToolkits 1.9.2(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4w9k:
pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-((S)-2-acetamido-3-phenylpropanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 14)

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