PRD_002284

PHQ-H3(Q5-K9) peptide modified at K9 with 2-furancarboyl group

Created: 2018-01-18
Last modified:  2018-11-07

PRD_002284 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5YYF.

Chemical Details

Formal Charge0
Atom Count116
Chiral Atom Count6
Bond Count117
Aromatic Bond Count11
Toggle HydrogenToggle Labels

Chemical Component Summary

NamePHQ-H3(Q5-K9) peptide modified at K9 with 2-furancarboyl group
Systematic Name (OpenEye OEToolkits)[(5~{S})-5-[[(2~{S})-5-[[azaniumylidene(azanyl)methyl]amino]-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-5-azanyl-5-oxidanylidene-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-azanyl-6-oxidanylidene-hexyl]-(furan-2-ylcarbonyl)azanium
FormulaC37 H57 N11 O11
Molecular Weight831.916
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](O)[CH](NC(=O)[CH](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCC[NH2+]C(=O)c2occc2)C(N)=O
SMILESOpenEye OEToolkits2.0.7CC(C(C(=O)NC(C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCC[NH2+]C(=O)c1ccco1)C(=O)N)NC(=O)C(CCC(=O)N)NC(=O)OCc2ccccc2)O
Canonical SMILESCACTVS3.385 C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH2+]C(=O)c2occc2)C(N)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCC[NH2+]C(=O)c1ccco1)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)OCc2ccccc2)O
InChIInChI1.06 InChI=1S/C37H55N11O11/c1-21(44-35(56)29(22(2)49)48-33(54)26(15-16-28(38)50)47-37(57)59-20-23-10-4-3-5-11-23)31(52)46-25(13-8-18-43-36(40)41)32(53)45-24(30(39)51)12-6-7-17-42-34(55)27-14-9-19-58-27/h3-5,9-11,14,19,21-22,24-26,29,49H,6-8,12-13,15-18,20H2,1-2H3,(H2,38,50)(H2,39,51)(H,42,55)(H,44,56)(H,45,53)(H,46,52)(H,47,57)(H,48,54)(H4,40,41,43)/p+2/t21-,22+,24-,25-,26-,29-/m0/s1
InChIKeyInChI1.06 JOGCBIKBYVVUPG-JCMSDOQKSA-P