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- BIRD-PRD_000942: modified protein phyllopod peptide BI-117C3 -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000942
StatusStatus: REF ONLY
Namemodified protein phyllopod peptide BI-117C3

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BIRD information

TypeOligopeptide / Inhibitor
DownloadsMolecular definition / Chemical definition
Source
  • Drosophila melanogaster (fruit fly), :

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Chemical information

Composition
Formula: C79H137N25O16S / Formula weight: 1725.156
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

CACTVS 3.370CCC(=O)NC[CH](NC(=O)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCC[NH3+])NC(C)=O)C(C)C)C(=O)N[CH](CCSC)C(=O)N[CH](C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N2CCC[CH]2C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)N[CH](C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O
OpenEye OEToolkits 1.7.6CCC(=O)NCC(C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)N1CCCC1C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)NC(=O)C(C(C)C)NC(=O)C4CCCN4C(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C

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SMILES CANONICAL

CACTVS 3.370CCC(=O)NC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(C)=O)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(O)=O
OpenEye OEToolkits 1.7.6CCC(=O)NC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)C

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InChI

InChI 1.03InChI=1S/C79H133N25O16S/c1-12-60(106)91-41-57(99-73(116)63(45(8)9)102-70(113)59-29-21-36-104(59)74(117)52(25-17-32-87-77(81)82)94-66(109)55(38-42(2)3)97-64(107)50(92-46(10)105)24-15-16-31-80)68(111)93-51(30-37-121-11)65(108)100-61(43(4)5)71(114)95-53(26-18-33-88-78(83)84)75(118)103-35-20-28-58(103)69(112)98-56(39-47-40-90-49-23-14-13-22-48(47)49)67(110)101-62(44(6)7)72(115)96-54(76(119)120)27-19-34-89-79(85)86/h13-14,22-23,40,42-45,50-59,61-63,90H,12,15-21,24-39,41,80H2,1-11H3,(H,91,106)(H,92,105)(H,93,111)(H,94,109)(H,95,114)(H,96,115)(H,97,107)(H,98,112)(H,99,116)(H,100,108)(H,101,110)(H,102,113)(H,119,120)(H4,81,82,87)(H4,83,84,88)(H4,85,86,89)/p+4

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InChIKey

InChI 1.03HTLXVYFLFIQOJE-UHFFFAOYSA-R

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[[[(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-6-azaniumyl-hexanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-(propanoylamino)propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium #

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PDB entries

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PDB-4i7c:
Siah1 mutant bound to synthetic peptide (ACE)KLRPV(23P)MVRPWVR

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