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- BIRD-PRD_001257: para-guanidinomethyl-phenylacetyl-Arg-(3-methylvaline)-Arg-(amido... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001257
StatusStatus: REF ONLY
Namepara-guanidinomethyl-phenylacetyl-Arg-(3-methylvaline)-Arg-(amidomethyl)benzamidine

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BIRD information

TypePolypeptide / Enzyme inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C36H59N15O4 / Formula weight: 765.952
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(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NC(=O)C(NC(=O)Cc2cccc(c2)CNC(=[N@H])N)CCCNC(=[NH2+])\N)C(C)(C)C)CCCNC(=[NH2+])/N
CACTVS 3.385CC(C)(C)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)Cc1cccc(CNC(N)=N)c1)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.7.6CC(C)(C)C(C(=O)NC(CCCNC(=[NH2+])N)C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)Cc2cccc(c2)CNC(=N)N

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)Cc1cccc(CNC(N)=N)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.7.6CC(C)(C)[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)Cc2cccc(c2)CNC(=N)N

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InChI

InChI 1.03InChI=1S/C36H57N15O4/c1-36(2,3)28(32(55)50-25(9-5-15-45-33(39)40)30(53)47-19-21-11-13-24(14-12-21)29(37)38)51-31(54)26(10-6-16-46-34(41)42)49-27(52)18-22-7-4-8-23(17-22)20-48-35(43)44/h4,7-8,11-14,17,25-26,28H,5-6,9-10,15-16,18-20H2,1-3H3,(H3,37,38)(H,47,53)(H,49,52)(H,50,55)(H,51,54)(H4,39,40,45)(H4,41,42,46)(H4,43,44,48)/p+2/t25-,26-,28-/m0/s1

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InChIKey

InChI 1.03GFBHVKORKRTNDT-NSVAZKTRSA-P

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SYSTEMATIC NAME

ACDLabs 12.01N~5~-[amino(iminio)methyl]-N~2~-{[3-(carbamimidamidomethyl)phenyl]acetyl}-L-ornithyl-3-methyl-L-valyl-N~5~-[amino(iminio)methyl]-N-(4-carbamimidoylbenzyl)-L-ornithinamide
OpenEye OEToolkits 1.7.6[[[(4S)-4-[[(2S)-2-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-2-[2-[3-(carbamimidamidomethyl)phenyl]ethanoylamino]pentanoyl]amino]-3,3-dimethyl-butanoyl]amino]-5-[(4-carbamimidoylphenyl)methylamino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium

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PDB entries

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PDB-4ryd:
X-ray structure of human furin in complex with the competitive inhibitor para-guanidinomethyl-Phac-R-Tle-R-Amba

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