PRD_000246

N~2~-acetyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-alpha-glutamyl-N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-N~5~- [amino(iminio)methyl]-L-ornithinamide

Created:2012-04-30
Last modified:  2023-09-20

PRD_000246 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2ID4.

Chemical Details

Formal Charge0
Atom Count97
Chiral Atom Count4
Bond Count96
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN~2~-acetyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-alpha-glutamyl-N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-N~5~- [amino(iminio)methyl]-L-ornithinamide
Systematic Name (OpenEye OEToolkits)[[[(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(3S)-7-azanyl-1-chloranyl-2-oxidanyl-heptan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium
FormulaC26 H52 Cl N11 O7
Molecular Weight666.214
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(CCCCN)C(O)CCl)C(NC(=O)C(NC(=O)C(NC(=O)C)CCCNC(=[NH2+])\N)CCC(=O)O)CCCNC(=[NH2+])/N
SMILESCACTVS3.370CC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCCN)[CH](O)CCl
SMILESOpenEye OEToolkits1.7.6CC(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCCN)C(CCl)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](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCCN)[C@H](O)CCl
Canonical SMILESOpenEye OEToolkits1.7.6 CC(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCCN)C(CCl)O
InChIInChI1.03 InChI=1S/C26H50ClN11O7/c1-15(39)35-17(7-4-12-33-25(29)30)22(43)38-19(9-10-21(41)42)24(45)37-18(8-5-13-34-26(31)32)23(44)36-16(20(40)14-27)6-2-3-11-28/h16-20,40H,2-14,28H2,1H3,(H,35,39)(H,36,44)(H,37,45)(H,38,43)(H,41,42)(H4,29,30,33)(H4,31,32,34)/p+2/t16-,17+,18+,19?,20-/m1/s1
InChIKeyInChI1.03 KUBFPIMEUSMNBI-YTNAJCSRSA-P