PRD_001220

meta-guanidinomethyl-phenylacetyl-Arg-Val-Arg-(amidomethyl)benzamidine

Created: 2014-02-07
Last modified:  2014-04-09

PRD_001220 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4OMC.

Chemical Details

Formal Charge0
Atom Count111
Chiral Atom Count3
Bond Count112
Aromatic Bond Count12
Toggle HydrogenToggle Labels

Chemical Component Summary

Namemeta-guanidinomethyl-phenylacetyl-Arg-Val-Arg-(amidomethyl)benzamidine
Systematic Name (OpenEye OEToolkits)[[[(4S)-4-[[(2S)-2-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-2-[2-[3-(carbamimidamidomethyl)phenyl]ethanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-5-[(4-carbamimidoylphenyl)methylamino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium
FormulaC35 H57 N15 O4
Molecular Weight751.925
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=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)CCCNC(=[NH2+])/N
SMILESCACTVS3.385CC(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
SMILESOpenEye OEToolkits1.7.6CC(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
Canonical SMILESCACTVS3.385 CC(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
Canonical SMILESOpenEye OEToolkits1.7.6 CC(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
InChIInChI1.03 InChI=1S/C35H55N15O4/c1-20(2)28(32(54)49-25(8-4-14-44-33(38)39)30(52)46-18-21-10-12-24(13-11-21)29(36)37)50-31(53)26(9-5-15-45-34(40)41)48-27(51)17-22-6-3-7-23(16-22)19-47-35(42)43/h3,6-7,10-13,16,20,25-26,28H,4-5,8-9,14-15,17-19H2,1-2H3,(H3,36,37)(H,46,52)(H,48,51)(H,49,54)(H,50,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,47)/p+2/t25-,26-,28+/m0/s1
InChIKeyInChI1.03 FRTJXIKUZAXHKN-UNCTUWKVSA-P