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- ChemComp-038: 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetra... -

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Basic information

EntryDatabase: PDB chemical components / ID: 038
NameName: 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid

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BIRD information

TypePeptide-like / Enzyme inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • 3-[[(2s)-2-[[[(2s)-2-[[(2s)-2-[[(2s)-2-Azanyl-3-(1h-1,2,3,4-Tetrazol-5-Ylcarbonylamino)propanoyl]amino]-3-Methyl-Butanoyl]amino]-4-Methyl-Pentanoyl]amino]methyl]-2-Hydroxy-4-Phenyl-Butanoyl]amino]benzoic Acid (PubChem)
Annotation
  • Function: inhibitor of Beta-secretase 1, EC: 3.4.23.46EC: inhibitor of Beta-secretase 1, EC: 3.4.23.46 / Info source: DOI:10.2210/pdb3kyr/pdb
External info
Familyalpha benzyl norstatine containing inhibitor

3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-AZANYL-3-(1H-1,2,3,4-TETRAZOL-5-YLCARBONYLAMINO)PROPANOYL]AMINO]-3-METHYL-BUTANOYL]AMINO]-4-METHYL-PENTANOYL]AMINO]METHYL]-2-HYDROXY-4-PHENYL-BUTANOYL]AMINO]BENZOIC ACID

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Chemical information

Composition
Formula: C34H46N10O8 / Number of atoms: 98 / Formula weight: 722.791 / Formal charge: 0
Others

3kyr

35Y

VAL

LEU

22P

GAB

Type: peptide-like / PDB classification: HETAIN / Three letter code: 38 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KYR / Model coordinates details: not provided / Subcomponent: 35Y, VAL, LEU, 22P, GAB
History
Create componentMay 14, 2010
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
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

CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](N)CNC(=O)c1[nH]nnn1)C(C)C)C(=O)NC[C](O)(CCc2ccccc2)C(=O)Nc3cccc(c3)C(O)=O
OpenEye OEToolkits 1.7.5CC(C)CC(C(=O)NCC(CCc1ccccc1)(C(=O)Nc2cccc(c2)C(=O)O)O)NC(=O)C(C(C)C)NC(=O)C(CNC(=O)c3[nH]nnn3)N

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]nnn1)C(C)C)C(=O)NC[C@](O)(CCc2ccccc2)C(=O)Nc3cccc(c3)C(O)=O
OpenEye OEToolkits 1.7.5CC(C)C[C@@H](C(=O)NC[C@](CCc1ccccc1)(C(=O)Nc2cccc(c2)C(=O)O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CNC(=O)c3[nH]nnn3)N

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InChI

InChI 1.03InChI=1S/C34H46N10O8/c1-19(2)15-25(39-30(47)26(20(3)4)40-28(45)24(35)17-36-31(48)27-41-43-44-42-27)29(46)37-18-34(52,14-13-21-9-6-5-7-10-21)33(51)38-23-12-8-11-22(16-23)32(49)50/h5-12,16,19-20,24-26,52H,13-15,17-18,35H2,1-4H3,(H,36,48)(H,37,46)(H,38,51)(H,39,47)(H,40,45)(H,49,50)(H,41,42,43,44)/t24-,25-,26-,34+/m0/s1

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InChIKey

InChI 1.03FZZOBXKGDCMGAL-NAJARDBOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.03-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-3kyr:
Bace-1 in complex with a norstatine type inhibitor

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