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- BIRD-PRD_000344: NORSTATINE-S-METHYL CYSTEINE-IODO-PHENYLALANINE-PROLINE -

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ID or keywords:

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000344
StatusStatus: REF ONLY
NameNORSTATINE-S-METHYL CYSTEINE-IODO-PHENYLALANINE-PROLINE

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • CP-113972 (PDB)
  • CP113972 (Scifinder)
  • L-Cysteinamide, L-prolyl-4-iodo-L-phenylalanyl-N-[(1S,2R)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-(9CI) (Scifinder)
Annotation
  • Function: inhibitor of CHYMOSIN, EC: 3.4.23.4EC: inhibitor of CHYMOSIN, EC: 3.4.23.4 / Info source: PubMed: 9862200
External info
FamilyCyclohexyl norstatine based inhibitors

NORSTATINE-S-METHYL CYSTEINE-IODO-PHENYLALANINE-PROLINE

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Chemical information

Composition
Formula: C31H47IN4O6S / Formula weight: 730.698
OthersType: peptide-like
History
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(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)C(=O)OC(C)C)CSC)Cc2ccc(I)cc2)C3NCCC3
CACTVS 3.370CSC[CH](NC(=O)[CH](Cc1ccc(I)cc1)NC(=O)[CH]2CCCN2)C(=O)N[CH](CC3CCCCC3)[CH](O)C(=O)OC(C)C
OpenEye OEToolkits 1.7.6CC(C)OC(=O)C(C(CC1CCCCC1)NC(=O)C(CSC)NC(=O)C(Cc2ccc(cc2)I)NC(=O)C3CCCN3)O

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SMILES CANONICAL

CACTVS 3.370CSC[C@H](NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C(=O)OC(C)C
OpenEye OEToolkits 1.7.6CC(C)OC(=O)[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)[C@H](Cc2ccc(cc2)I)NC(=O)[C@@H]3CCCN3)O

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InChI

InChI 1.03InChI=1S/C31H47IN4O6S/c1-19(2)42-31(41)27(37)24(16-20-8-5-4-6-9-20)34-30(40)26(18-43-3)36-29(39)25(17-21-11-13-22(32)14-12-21)35-28(38)23-10-7-15-33-23/h11-14,19-20,23-27,33,37H,4-10,15-18H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)

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InChIKey

InChI 1.03FISJHSVRQUAPBZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01L-prolyl-4-iodo-L-phenylalanyl-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-4-(propan-2-yloxy)butan-2-yl]-S-methyl-L-cysteinamide
OpenEye OEToolkits 1.7.6propan-2-yl (2R,3S)-4-cyclohexyl-3-[[(2R)-2-[[(2S)-3-(4-iodophenyl)-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-butanoate

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PDB entries

Showing all 1 items

PDB-1czi:
CHYMOSIN COMPLEX WITH THE INHIBITOR CP-113972

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