PRD_000104

CYCLIC HEXAPEPTIDE RRYYRF

Created:2012-02-03
Last modified:  2023-09-20

PRD_000104 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1SKI.

Chemical Details

Formal Charge0
Atom Count134
Chiral Atom Count6
Bond Count137
Aromatic Bond Count18
Toggle HydrogenToggle Labels

Chemical Component Summary

NameCYCLIC HEXAPEPTIDE RRYYRF
Systematic Name (OpenEye OEToolkits)[azanyl-[3-[(2S,5S,8S,11S,14S,17S)-5,14-bis[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-8,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexakis(oxidanylidene)-17-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propylamino]methylidene]azanium
FormulaC45 H66 N15 O8
Molecular Weight945.101
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CCCNC(=[NH2+])\N)Cc2ccccc2)CCCNC(=[NH2+])\N)Cc3ccc(O)cc3)Cc4ccc(O)cc4)CCCNC(=[NH2+])\N
SMILESCACTVS3.370NC(=[NH2+])NCCC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](Cc4ccc(O)cc4)NC1=O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCNC(=[NH2+])N)Cc3ccc(cc3)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N
Canonical SMILESCACTVS3.370 NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCNC(=[NH2+])N)Cc3ccc(cc3)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N
InChIInChI1.03 InChI=1S/C45H63N15O8/c46-43(47)52-20-4-9-31-37(63)55-32(10-5-21-53-44(48)49)38(64)59-36(25-28-14-18-30(62)19-15-28)42(68)60-35(24-27-12-16-29(61)17-13-27)41(67)57-33(11-6-22-54-45(50)51)39(65)58-34(40(66)56-31)23-26-7-2-1-3-8-26/h1-3,7-8,12-19,31-36,61-62H,4-6,9-11,20-25H2,(H,55,63)(H,56,66)(H,57,67)(H,58,65)(H,59,64)(H,60,68)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/p+3/t31-,32-,33-,34-,35-,36-/m0/s1
InChIKeyInChI1.03 ANSXQQYWAJZHSN-NGTAMTFRSA-Q

Related Resource References

Resource NameReference
PubChem 656993