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- BIRD-PRD_000228: JG-365 -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000228
StatusStatus: REF ONLY
NameJG-365

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (2S)-2-[[(2S,3S)-2-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate (PubChem)
  • Ac-Ser-Leu-Asn-Phe-psi [CH(OH)CH2N]Pro-Ile-Val-OMe (PubChem)
  • Ac-Ser-Leu-Asn-[Phe-HEA-Pro]-Ile-Val-OMe (PubChem)
  • Ac-Ser-leu-asn-phe-psi(CH(OH)CH2N)-pro-ile-val-ome (PubChem)
  • Acetyl-Ser-Leu-Asn-Phe-[CH(OH)CH2N]Pro-Ile-Val-OMe (PubChem)
  • Acetyl-seryl-leucyl-asparaginyl-phenylalanyl-psi-(2-hydroxy-1-ethylamine)-prolyl-isoleucyl-valine-methoxy (PubChem)
  • JG 365 (PubChem)
  • JG-365 (PubChem)
  • L-Valine, N-(N-(1-(3-((N2-(N-(N-acetyl-L-seryl)-L-leucyl)-L-asparaginyl)amino)-2-hydroxy-4-phenylbutyl)-L-prolyl)-L-isoleucyl)-, methyl ester (PubChem)
  • N-acetylseryl-leucyl-asparaginyl(phenylalanyl-hydroxyethylamino-prolyl)isoleucyl-valyl methyl ester (PubChem)
  • methyl (2S)-2-[(2S,3S)-2-{[(2S)-1-{3-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-2-acetamido-3-hydroxypropanamido]-4-methylpentanamido]propanamido]-2-hydroxy-4-phenylbutyl}pyrrolidin-2-yl]formamido}-3-methylpentanamido]-3-methylbutanoate (PubChem)
Annotation
External info
FamilyJG-365

JG-365

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Chemical information

Composition
Formula: C42H68N8O11 / Formula weight: 861.036
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(OC)C(NC(=O)C(NC(=O)C2N(CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CO)CC(C)C)CC(=O)N)Cc1ccccc1)CCC2)C(C)CC)C(C)C
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH]1CCCN1C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CO)NC(C)=O)C(=O)N[CH](C(C)C)C(=O)OC
OpenEye OEToolkits 1.7.6CCC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C1CCCN1CC(C(Cc2ccccc2)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C)O

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@@H]1CCCN1CC([C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C)O

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InChI

InChI 1.03InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29+,30-,31?,32-,33+,35?,36+/m1/s1

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InChIKey

InChI 1.03MJOXWVYKMFPFPL-XTGKRQOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 1-{(2S,3S)-3-[(N-acetyl-L-seryl-L-leucyl-L-asparaginyl)amino]-2-hydroxy-4-phenylbutyl}-L-prolyl-L-isoleucyl-L-valinate
OpenEye OEToolkits 1.7.6methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-2-oxidanyl-4-phenyl-butyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-3-methyl-butanoate

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PDB entries

Showing all 4 items

PDB-2j9j:
Atomic-resolution Crystal Structure of Chemically-Synthesized HIV-1 Protease Complexed with Inhibitor JG-365

PDB-2je4:
Atomic-resolution crystal structure of chemically-synthesized HIV-1 protease in complex with JG-365

PDB-3gi0:
Crystal structure of a chemically synthesized 203 amino acid 'covalent dimer' [l-ala51,d-ala51'] hiv-1 protease molecule complexed with jg-365 inhibitor

PDB-7hvp:
X-RAY CRYSTALLOGRAPHIC STRUCTURE OF A COMPLEX BETWEEN A SYNTHETIC PROTEASE OF HUMAN IMMUNODEFICIENCY VIRUS 1 AND A SUBSTRATE-BASED HYDROXYETHYLAMINE INHIBITOR

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