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- ChemComp-3AI: N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-isoleucine -

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Basic information

EntryDatabase: PDB chemical components / ID: 3AI
NameName: N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-isoleucine

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Chemical information

Composition
Formula: C23H38N4O4S / Number of atoms: 70 / Formula weight: 466.637 / Formal charge: 0
Others

1e5o

5DM

ALA

ILE

Type: peptide-like / PDB classification: HETAIN / Three letter code: 3AI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1E5O / Subcomponent: 5DM, ALA, ILE
History
Create componentFeb 17, 2011
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 12.01O=C(O)C(NC(=O)C(NC(=O)C(NCC(N)Cc1ccccc1)CCSC)C)C(C)CC
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH](C)NC(=O)[CH](CCSC)NC[CH](N)Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.0CCC(C)C(C(=O)O)NC(=O)C(C)NC(=O)C(CCSC)NCC(Cc1ccccc1)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C23H38N4O4S/c1-5-15(2)20(23(30)31)27-21(28)16(3)26-22(29)19(11-12-32-4)25-14-18(24)13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,5,11-14,24H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t15-,16-,18-,19+,20-/m0/s1

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InChIKey

InChI 1.03WTDYTUSSFIIXMV-HNULKUCHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-isoleucine
OpenEye OEToolkits 1.7.0(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-3-phenyl-propyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-methyl-pentanoic acid

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PDB entries

Showing all 1 items

PDB-1e5o:
Endothiapepsin complex with inhibitor DB2

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