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- BIRD-PRD_000335: DEHYDRO-ILE-ALA-ARG-SER -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000335
StatusStatus: REF ONLY
NameDEHYDRO-ILE-ALA-ARG-SER

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • Dehydro-Ile-Ala-Arg-Ser (PDB)
Annotation
  • Function: inhibitor of PHOSPHOLIPASE A2, EC: 3.1.1.4EC: inhibitor of PHOSPHOLIPASE A2, EC: 3.1.1.4 / Info source: PubMed: 17456039
FamilySynthetic peptide inhibitor Z-IARS

DEHYDRO-ILE-ALA-ARG-SER

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Chemical information

Composition
Formula: C26H42N7O8 / Formula weight: 580.654
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(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)CC)C)CCCNC(=[NH2+])/N)CO
CACTVS 3.370CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CO)C(O)=O
OpenEye OEToolkits 1.7.6CCC(C)C(C(=O)NC(C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CO)C(=O)O)NC(=O)OCc1ccccc1

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(O)=O
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CO)C(=O)O)NC(=O)OCc1ccccc1

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InChI

InChI 1.03InChI=1S/C26H41N7O8/c1-4-15(2)20(33-26(40)41-14-17-9-6-5-7-10-17)23(37)30-16(3)21(35)31-18(11-8-12-29-25(27)28)22(36)32-19(13-34)24(38)39/h5-7,9-10,15-16,18-20,34H,4,8,11-14H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)(H,33,40)(H,38,39)(H4,27,28,29)/p+1/t15-,16-,18+,19-,20+/m1/s1

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InChIKey

InChI 1.03KHJHPEZJCSTGGS-AFKBCAQJSA-O

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-L-isoleucyl-L-alanyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-serine
OpenEye OEToolkits 1.7.6[azanyl-[[(4S)-5-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium

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PDB entries

Showing all 2 items

PDB-1sqz:
Design of specific inhibitors of Phopholipase A2: Crystal structure of the complex formed between Group II Phopholipase A2 and a designed peptide Dehydro-Ile-Ala-Arg-Ser at 1.2A resolution

PDB-2g58:
Crystal structure of a complex of phospholipase A2 with a designed peptide inhibitor Dehydro-Ile-Ala-Arg-Ser at 0.98 A resolution

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