PRD_001077

Cul1WHB-Dcn1P-stapled acetylated

PRD_001077 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3TDZ.

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Chemical Component Summary

NameCul1WHB-Dcn1P-stapled acetylated
Identifiers[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methylselanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-6-[[(2S)-1-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(2S)-6-azaniumyl-1-oxidanyl-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-azanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-3-(4-azaniumylbutyl)-9-(hydroxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetrakis(oxidanylidene)-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-6-oxidanylidene-hexyl]azanium
FormulaC71 H133 N17 O16 Se
Molecular Weight1,559.88
TypePEPTIDE-LIKE
Isomeric SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@]1(CCC/C=C\CCC[C@@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CC(C)C)CCCC[NH3+])(C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C)NC(=O)[C@H](CC[Se]C)NC(=O)C
InChIInChI=1S/C71H129N17O16Se/c1-11-45(6)57(86-61(95)51(32-39-105-10)77-46(7)90)66(100)80-48(27-17-23-36-73)59(93)83-54(41-44(4)5)65(99)88-71(9)34-21-15-13-12-14-20-33-70(8,87-64(98)49(28-18-24-37-74)79-62(96)53(40-43(2)3)82-63(97)55(42-89)85-69(71)104)68(103)84-50(30-31-56(76)91)60(94)78-47(26-16-22-35-72)58(92)81-52(67(101)102)29-19-25-38-75/h12-13,43-45,47-55,57,89H,11,14-42,72-75H2,1-10H3,(H2,76,91)(H,77,90)(H,78,94)(H,79,96)(H,80,100)(H,81,92)(H,82,97)(H,83,93)(H,84,103)(H,85,104)(H,86,95)(H,87,98)(H,88,99)(H,101,102)/p+4/b13-12-/t45-,47-,48-,49-,50-,51-,52?,53-,54-,55?,57+,70-,71-/m0/s1
InChIKeyJBSNIMRLEFVMLX-NNBYUKFQSA-R
CompositionPolymer Sequences: ACE-MSE-ILE-LYS-LEU-MK8-SER-LEU-LYS-MK8-GLN-LYS-LYS
BIRD classINHIBITOR
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count238
Chiral Atom Count13
Bond Count238
Aromatic Bond Count0