PRD_001257

para-guanidinomethyl-phenylacetyl-Arg-(3-methylvaline)-Arg-(amidomethyl)benzamidine

Created: 2014-12-17
Last modified:  2015-06-22

PRD_001257 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4RYD.

Chemical Details

Formal Charge0
Atom Count114
Chiral Atom Count3
Bond Count115
Aromatic Bond Count12
Toggle HydrogenToggle Labels

Chemical Component Summary

Namepara-guanidinomethyl-phenylacetyl-Arg-(3-methylvaline)-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]-3,3-dimethyl-butanoyl]amino]-5-[(4-carbamimidoylphenyl)methylamino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium
FormulaC36 H59 N15 O4
Molecular Weight765.952
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)C)CCCNC(=[NH2+])/N
SMILESCACTVS3.385CC(C)(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(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)[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)[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/C36H57N15O4/c1-36(2,3)28(32(55)50-25(9-5-15-45-33(39)40)30(53)47-19-21-11-13-24(14-12-21)29(37)38)51-31(54)26(10-6-16-46-34(41)42)49-27(52)18-22-7-4-8-23(17-22)20-48-35(43)44/h4,7-8,11-14,17,25-26,28H,5-6,9-10,15-16,18-20H2,1-3H3,(H3,37,38)(H,47,53)(H,49,52)(H,50,55)(H,51,54)(H4,39,40,45)(H4,41,42,46)(H4,43,44,48)/p+2/t25-,26-,28-/m0/s1
InChIKeyInChI1.03 GFBHVKORKRTNDT-NSVAZKTRSA-P