PRD_001221

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

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

PRD_001221 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4OMD.

Chemical Details

Formal Charge0
Atom Count101
Chiral Atom Count3
Bond Count102
Aromatic Bond Count12
Toggle HydrogenToggle Labels

Chemical Component Summary

Namephenylacetyl-Arg-Val-Arg-(amidomethyl)benzamidine
Systematic Name (OpenEye OEToolkits)[[[(4S)-5-[[(2S)-1-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-4-(2-phenylethanoylamino)pentyl]amino]-azanyl-methylidene]azanium
FormulaC33 H52 N12 O4
Molecular Weight680.844
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCCNC(=[NH2+])/N)C(C)C)CCCNC(=[NH2+])\N)Cc2ccccc2
SMILESCACTVS3.385CC(C)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)Cc1ccccc1)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)Cc2ccccc2
Canonical SMILESCACTVS3.385 CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)Cc1ccccc1)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)Cc2ccccc2
InChIInChI1.03 InChI=1S/C33H50N12O4/c1-20(2)27(45-30(48)25(11-7-17-41-33(38)39)43-26(46)18-21-8-4-3-5-9-21)31(49)44-24(10-6-16-40-32(36)37)29(47)42-19-22-12-14-23(15-13-22)28(34)35/h3-5,8-9,12-15,20,24-25,27H,6-7,10-11,16-19H2,1-2H3,(H3,34,35)(H,42,47)(H,43,46)(H,44,49)(H,45,48)(H4,36,37,40)(H4,38,39,41)/p+2/t24-,25-,27+/m0/s1
InChIKeyInChI1.03 YGMAIAXBJLVVLI-OHSXHVKISA-P