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- BIRD-PRD_000245: 1-acetyl-L-prolyl-L-prolyl-L-prolyl-L-valyl-N-(1-methylethyl)glyc... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000245
StatusStatus: REF ONLY
Name1-acetyl-L-prolyl-L-prolyl-L-prolyl-L-valyl-N-(1-methylethyl)glycyl-L-prolyl-N~5~-[amino(iminio)methyl]-L-ornithyl- N~5~-[amino(iminio)methyl]-L-ornithine

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C44H76N14O10 / Formula weight: 961.162
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(NC(C(=O)NC(C(=O)O)CCCNC(=[NH2+])\N)CCCNC(=[NH2+])\N)C4N(C(=O)CN(C(=O)C(NC(=O)C3N(C(=O)C2N(C(=O)C1N(C(=O)C)CCC1)CCC2)CCC3)C(C)C)C(C)C)CCC4
CACTVS 3.370CC(C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)[CH]3CCCN3C(C)=O)C(=O)N(CC(=O)N4CCC[CH]4C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O)C(C)C
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)N(CC(=O)N1CCCC1C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)C(C)C)NC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C4CCCN4C(=O)C

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(C)=O)C(=O)N(CC(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(O)=O)C(C)C
OpenEye OEToolkits 1.7.6CC(C)[C@@H](C(=O)N(CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)O)C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)C

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InChI

InChI 1.03InChI=1S/C44H74N14O10/c1-25(2)35(53-38(63)31-15-9-22-56(31)40(65)33-17-11-23-57(33)39(64)32-16-10-20-54(32)27(5)59)41(66)58(26(3)4)24-34(60)55-21-8-14-30(55)37(62)51-28(12-6-18-49-43(45)46)36(61)52-29(42(67)68)13-7-19-50-44(47)48/h25-26,28-33,35H,6-24H2,1-5H3,(H,51,62)(H,52,61)(H,53,63)(H,67,68)(H4,45,46,49)(H4,47,48,50)/p+2/t28?,29?,30?,31-,32-,33-,35-/m0/s1

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InChIKey

InChI 1.03FMLXWZBYHBMUSU-XZOONCOBSA-P

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SYSTEMATIC NAME

ACDLabs 12.011-acetyl-L-prolyl-L-prolyl-L-prolyl-L-valyl-N-(propan-2-yl)glycyl-L-prolyl-N~5~-[amino(iminio)methyl]-L-ornithyl-N~5~-[amino(iminio)methyl]-L-ornithine
OpenEye OEToolkits 1.7.6[[[(4S)-4-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]-propan-2-yl-amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium

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PDB entries

Showing all 1 items

PDB-2sem:
SEM5 SH3 DOMAIN COMPLEXED WITH PEPTOID INHIBITOR

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