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- ChemComp-0ZP: N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2R)-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0ZP
NameName: N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-3-ium-4-y
Synonyms: PD125967

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • 6-Cyclohexyl-4-hydroxy-5-[3-(1H-imidazol-4-yl)-2-(3-naphthalen-1-yl-2-naphthalen-1-ylmethyl-propionylamino)-propionylamino]-2-isobutyl-hexanoic acid (2-methyl-butyl)-amide (PubChem)
  • PD 125967 (SciFinder)
  • PD125967 (PDB)
Annotation
  • Function: Inhibitor of ENDOTHIAPEPSIN, EC: 3.4.23.22EC: Inhibitor of ENDOTHIAPEPSIN, EC: 3.4.23.22 / Info source: PubMed: 6381096
External info
FamilyALC-Leu hydroxyethylene isostere containing inhibitor, PD125967

PD125967

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Chemical information

Composition
Formula: C51H68N5O4 / Number of atoms: 128 / Formula weight: 815.117 / Formal charge: 1
Others

4er1

BNA

HIS

CAL

DCI

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0ZP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4er1 / Model coordinates details: not provided / Subcomponent: BNA, HIS, CAL, DCI
History
Create componentAug 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 10.04O=C(NCC(C)CC)C(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(Cc2c1ccccc1ccc2)Cc4c3ccccc3ccc4)Cc5cnc[nH+]5)CC6CCCCC6
CACTVS 3.341CC[CH](C)CNC(=O)[CH](CC(C)C)C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc56
OpenEye OEToolkits 1.5.0CCC(C)CNC(=O)C(CC(C)C)CC(C(CC1CCCCC1)NC(=O)C(Cc2c[nH]c[nH+]2)NC(=O)C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)O

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SMILES CANONICAL

CACTVS 3.341CC[C@H](C)CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc56
OpenEye OEToolkits 1.5.0CC[C@H](C)CNC(=O)[C@H](CC(C)C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)O

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InChI

InChI 1.03InChI=1S/C51H67N5O4/c1-5-35(4)31-53-49(58)41(25-34(2)3)29-48(57)46(26-36-15-7-6-8-16-36)55-51(60)47(30-43-32-52-33-54-43)56-50(59)42(27-39-21-13-19-37-17-9-11-23-44(37)39)28-40-22-14-20-38-18-10-12-24-45(38)40/h9-14,17-24,32-36,41-42,46-48,57H,5-8,15-16,25-31H2,1-4H3,(H,52,54)(H,53,58)(H,55,60)(H,56,59)/p+1/t35-,41+,46-,47-,48-/m0/s1

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InChIKey

InChI 1.03SIGGSNKWBGJQQB-XNTVDALVSA-O

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S,2S,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2S)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-3-ium-4-yl)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]-L-alaninamide
OpenEye OEToolkits 1.5.0(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-2-methylbutyl]-2-(2-methylpropyl)hexanamide

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