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- BIRD-PRD_000339: CARBOBENZOXY-DEHYDRO-VAL-ALA-ARG-SER -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000339
StatusStatus: REF ONLY
NameCARBOBENZOXY-DEHYDRO-VAL-ALA-ARG-SER

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid (PubChem)
  • carbobenzoxy-dehydro-val-ala-arg-ser (PDB)
Annotation
  • Function: inhibitor of PHOSPHOLIPASE A2 VRV-PL-VIIIA, EC: 3.1.1.4EC: inhibitor of PHOSPHOLIPASE A2 VRV-PL-VIIIA, EC: 3.1.1.4 / Info source: DOI:10.2210/pdb3g8f/pdb
External info
FamilySynthetic peptide inhibitor Z-VARS

CARBOBENZOXY-DEHYDRO-VAL-ALA-ARG-SER

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Chemical information

Composition
Formula: C25H40N7O8 / Formula weight: 566.627
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)C)C)CCCNC(=[NH2+])/N)CO
CACTVS 3.370CC(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 1.7.6CC(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)[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 1.7.6C[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CO)C(=O)O)NC(=O)C(C(C)C)NC(=O)OCc1ccccc1

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InChI

InChI 1.03InChI=1S/C25H39N7O8/c1-14(2)19(32-25(39)40-13-16-8-5-4-6-9-16)22(36)29-15(3)20(34)30-17(10-7-11-28-24(26)27)21(35)31-18(12-33)23(37)38/h4-6,8-9,14-15,17-19,33H,7,10-13H2,1-3H3,(H,29,36)(H,30,34)(H,31,35)(H,32,39)(H,37,38)(H4,26,27,28)/p+1/t15-,17+,18-,19-/m0/s1

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InChIKey

InChI 1.03MYNPKTBCMZNQHW-NQYYFHDYSA-O

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-L-valyl-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-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium

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PDB entries

Showing all 1 items

PDB-3g8f:
Crystal structure of the complex formed between a group II phospholipase A2 and designed peptide inhibitor carbobenzoxy-dehydro-val-ala-arg-ser at 1.2 A resolution

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