PRD_000105

CYCLIC HEXAPEPTIDE CYC-(RRWWRF)

Created:2012-02-01
Last modified:  2023-09-20

PRD_000105 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1QVL.

Chemical Details

Formal Charge0
Atom Count140
Chiral Atom Count6
Bond Count145
Aromatic Bond Count26
Toggle HydrogenToggle Labels

Chemical Component Summary

NameCYCLIC HEXAPEPTIDE CYC-(RRWWRF)
Systematic Name (OpenEye OEToolkits)[azanyl-[3-[(2S,5S,8S,11S,14S,17S)-5,14-bis[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-8,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-17-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propylamino]methylidene]azanium
FormulaC49 H68 N17 O6
Molecular Weight991.175
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)Cc4c3ccccc3nc4)Cc6c5ccccc5nc6)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](Cc3c[nH]c4ccccc34)NC(=O)[CH](Cc5c[nH]c6ccccc56)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)Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)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](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc5c[nH]c6ccccc56)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)Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N
InChIInChI1.03 InChI=1S/C49H65N17O6/c50-47(51)56-20-8-17-35-41(67)61-36(18-9-21-57-48(52)53)43(69)65-40(25-30-27-60-34-16-7-5-14-32(30)34)46(72)66-39(24-29-26-59-33-15-6-4-13-31(29)33)45(71)63-37(19-10-22-58-49(54)55)42(68)64-38(44(70)62-35)23-28-11-2-1-3-12-28/h1-7,11-16,26-27,35-40,59-60H,8-10,17-25H2,(H,61,67)(H,62,70)(H,63,71)(H,64,68)(H,65,69)(H,66,72)(H4,50,51,56)(H4,52,53,57)(H4,54,55,58)/p+3/t35-,36-,37-,38-,39-,40-/m0/s1
InChIKeyInChI1.03 NUAFTYKKXYBVNB-UNHORJANSA-Q

Related Resource References

Resource NameReference
PubChem 448204