PRD_000420

AC-ARG-GLU-LYS-BOROARG PEPTIDYL BORONIC ACID

Created:2012-02-01
Last modified:  2023-09-20

PRD_000420 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1R64.

Chemical Details

Formal Charge0
Atom Count94
Chiral Atom Count4
Bond Count93
Aromatic Bond Count0
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Chemical Component Summary

NameAC-ARG-GLU-LYS-BOROARG PEPTIDYL BORONIC ACID
Systematic Name (OpenEye OEToolkits)[[[(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1R)-4-carbamimidamido-1-(dihydroxyboranyl)butyl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium
FormulaC24 H50 B N11 O8
Molecular Weight631.534
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NC(B(O)O)CCCNC(=[N@H])N)CCCC[NH3+])CCC(=O)O)C(NC(=O)C)CCCNC(=[NH2+])\N
SMILESCACTVS3.370CC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCNC(N)=N)B(O)O
SMILESOpenEye OEToolkits1.7.6B(C(CCCNC(=N)N)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C)(O)O
Canonical SMILESCACTVS3.370 CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Canonical SMILESOpenEye OEToolkits1.7.6 B([C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)C)(O)O
InChIInChI1.03 InChI=1S/C24H48BN11O8/c1-14(37)33-15(7-4-12-31-23(27)28)20(40)35-17(9-10-19(38)39)21(41)34-16(6-2-3-11-26)22(42)36-18(25(43)44)8-5-13-32-24(29)30/h15-18,43-44H,2-13,26H2,1H3,(H,33,37)(H,34,41)(H,35,40)(H,36,42)(H,38,39)(H4,27,28,31)(H4,29,30,32)/p+2
InChIKeyInChI1.03 OGTYCVYRIQDSQQ-UHFFFAOYSA-P