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- ChemComp-M90: (2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-ylo... -

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Basic information

EntryDatabase: PDB chemical components / ID: M90
NameName: (2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate

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Chemical information

Composition
Formula: C34H49N5O6S / Number of atoms: 95 / Formula weight: 655.848 / Formal charge: 0
Others

1e82

Type: peptide-like / PDB classification: HETAIN / Three letter code: M90 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1E82
History
Create componentNov 8, 2010
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(NC(CC1CCCCC1)C(O)COc2ccncc2)C(NC(=O)C(OC(=O)N3CCC(N)CC3)Cc4ccccc4)CSC
CACTVS 3.370CSC[CH](NC(=O)[CH](Cc1ccccc1)OC(=O)N2CC[CH](N)CC2)C(=O)N[CH](CC3CCCCC3)[CH](O)COc4ccncc4
OpenEye OEToolkits 1.7.0CSCC(C(=O)NC(CC1CCCCC1)C(COc2ccncc2)O)NC(=O)C(Cc3ccccc3)OC(=O)N4CCC(CC4)N

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SMILES CANONICAL

CACTVS 3.370CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N2CC[C@@H](N)CC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)COc4ccncc4
OpenEye OEToolkits 1.7.0CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](COc2ccncc2)O)NC(=O)[C@H](Cc3ccccc3)OC(=O)N4CCC(CC4)N

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InChI

InChI 1.03InChI=1S/C34H49N5O6S/c1-46-23-29(32(41)37-28(20-24-8-4-2-5-9-24)30(40)22-44-27-12-16-36-17-13-27)38-33(42)31(21-25-10-6-3-7-11-25)45-34(43)39-18-14-26(35)15-19-39/h3,6-7,10-13,16-17,24,26,28-31,40H,2,4-5,8-9,14-15,18-23,35H2,1H3,(H,37,41)(H,38,42)/t28-,29-,30-,31-/m0/s1

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InChIKey

InChI 1.03KLENYDNRGAWIAG-ORYMTKCHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate
OpenEye OEToolkits 1.7.0[(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxy-butan-2-yl]amino]-3-methylsulfanyl-1-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl] 4-azanylpiperidine-1-carboxylate

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PDB entries

Showing all 1 items

PDB-1e82:
Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD59601

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