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- BIRD-PRD_002231: circular peptide inhibitor -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_002231
StatusStatus: REF ONLY
Namecircular peptide inhibitor

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BIRD information

TypeCyclic peptide / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C43H73N15O9S2 / Formula weight: 1008.265
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 12.01NC1C(=O)NCCC(N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CSSC1)CCCC[NH3+])C(O)C)Cc2cnc3c2cccc3)CCCN/C(N)=[NH2+]
CACTVS 3.385CC(C)C[CH](NC(=O)[CH]1CSSC[CH](N)C(=O)NCC[CH](N)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)N[CH]([CH](C)O)C(=O)N[CH](CCCC[NH3+])C(=O)N1)C(N)=O
OpenEye OEToolkits 2.0.4CC(C)CC(C(=O)N)NC(=O)C1CSSCC(C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])C(C)O)Cc2c[nH]c3c2cccc3)CCCNC(=[NH2+])N)N)N

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1)C(N)=O
OpenEye OEToolkits 2.0.4C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc2c[nH]c3c2cccc3)CCCNC(=[NH2+])N)N)N)C(=O)N[C@@H](CC(C)C)C(=O)N)CCCC[NH3+])O

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-{(4R,7S,10R,13R,16R,19S,24R)-19,24-diamino-16-(3-{[amino(iminio)methyl]amino}propyl)-7-(4-azaniumylbutyl)-10-[(1R)-1-hydroxyethyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18,23-hexaoxo-1,2-dithia-5,8,11,14,17,22-hexaazacyclopentacosane-4-carbonyl}-L-leucinamide
OpenEye OEToolkits 2.0.4[[3-[(4~{R},7~{S},10~{S},13~{S},16~{S},19~{S},24~{R})-7-(4-azaniumylbutyl)-19,24-bis(azanyl)-4-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-13-(1~{H}-indol-3-ylmethyl)-10-[(1~{R})-1-oxidanylethyl]-6,9,12,15,18,23-hexakis(oxidanylidene)-1,2-dithia-5,8,11,14,17,22-hexazacyclopentacos-16-yl]propylamino]-azanyl-methylidene]azanium

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PDB entries

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PDB-4zjx:
Crystal structure of the catalytic domain of botulinum neurotoxin serotype A with a Novel Cyclic Peptide Inhibitor

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