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- ChemComp-2Y2: N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2Y2
NameName: N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfa
Synonyms: CP-108,420

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BIRD information

TypePeptide-like / Enzyme Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • 1H-Benzoimidazole-2-carboxylic acid {1-[1-cyclohexylmethyl-2-hydroxy-4-(2-morpholin-4-yl-ethylcarbamoyl)-hept-6-ynylcarbamoyl]-2-methylsulfanyl-ethyl}-amide (PubChem)
  • CP-108,420 (PDB)
  • N-[(2R)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylcarbamoyl)oct-7-yn-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide (PubChem)
Annotation
  • Function: inhibitor of saccharopepsin, EC: 3.4.23.25EC: inhibitor of saccharopepsin, EC: 3.4.23.25 / Info source: PubMed: 11061973
External info
FamilyALC_hydroxyethylene containing peptide-like inhibitor

CP-108,420 / CP-72,647 / CP81,198

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Chemical information

Composition
Formula: C33H48N6O5S / Number of atoms: 93 / Formula weight: 640.836 / Formal charge: 0
Others

1fq4

TRM

SMC

PCE

EMR

Type: peptide-like / PDB classification: HETAIN / Three letter code: 2Y2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1FQ4 / Subcomponent: TRM, SMC, PCE, EMR
History
Create componentNov 10, 2010
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(c2nc1ccccc1n2)NC(C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN4CCOCC4)CC#C)CSC
CACTVS 3.370CSC[CH](NC(=O)c1[nH]c2ccccc2n1)C(=O)N[CH](CC3CCCCC3)[CH](O)C[CH](CC#C)C(=O)NCCN4CCOCC4
OpenEye OEToolkits 1.7.0CSCC(C(=O)NC(CC1CCCCC1)C(CC(CC#C)C(=O)NCCN2CCOCC2)O)NC(=O)c3[nH]c4ccccc4n3

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SMILES CANONICAL

CACTVS 3.370CSC[C@H](NC(=O)c1[nH]c2ccccc2n1)C(=O)N[C@@H](CC3CCCCC3)[C@H](O)C[C@@H](CC#C)C(=O)NCCN4CCOCC4
OpenEye OEToolkits 1.7.0CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](C[C@@H](CC#C)C(=O)NCCN2CCOCC2)O)NC(=O)c3[nH]c4ccccc4n3

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InChI

InChI 1.03InChI=1S/C33H48N6O5S/c1-3-9-24(31(41)34-14-15-39-16-18-44-19-17-39)21-29(40)27(20-23-10-5-4-6-11-23)37-32(42)28(22-45-2)38-33(43)30-35-25-12-7-8-13-26(25)36-30/h1,7-8,12-13,23-24,27-29,40H,4-6,9-11,14-22H2,2H3,(H,34,41)(H,35,36)(H,37,42)(H,38,43)/t24-,27+,28+,29-/m1/s1

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InChIKey

InChI 1.03MDCNERSXJOKFTF-ZLPBPMGLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
OpenEye OEToolkits 1.7.0N-[(2R)-1-[[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylcarbamoyl)oct-7-yn-2-yl]amino]-3-methylsulfanyl-1-oxo-propan-2-yl]-1H-benzimidazole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1fq4:
CRYSTAL STRUCTURE OF A COMPLEX BETWEEN HYDROXYETHYLENE INHIBITOR CP-108,420 AND YEAST ASPARTIC PROTEINASE A

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