PRD_000102

CYCLIC HEXAPEPTIDE RR(NAL)(NAL)RF

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

PRD_000102 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1SKL.

Chemical Details

Formal Charge0
Atom Count144
Chiral Atom Count6
Bond Count149
Aromatic Bond Count28
Toggle HydrogenToggle Labels

Chemical Component Summary

NameCYCLIC HEXAPEPTIDE RR(NAL)(NAL)RF
Systematic Name (OpenEye OEToolkits)[azanyl-[3-[(2S,5S,8S,11S,14S,17S)-5,14-bis[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-8,11-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-17-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propylamino]methylidene]azanium
FormulaC53 H70 N15 O6
Molecular Weight1,013.22
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)Cc4cc3ccccc3cc4)Cc6cc5ccccc5cc6)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](Cc3ccc4ccccc4c3)NC(=O)[CH](Cc5ccc6ccccc6c5)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)Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)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](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc5ccc6ccccc6c5)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)Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N
InChIInChI1.03 InChI=1S/C53H67N15O6/c54-51(55)60-24-8-17-39-45(69)63-40(18-9-25-61-52(56)57)46(70)67-44(31-34-21-23-36-14-5-7-16-38(36)28-34)50(74)68-43(30-33-20-22-35-13-4-6-15-37(35)27-33)49(73)65-41(19-10-26-62-53(58)59)47(71)66-42(48(72)64-39)29-32-11-2-1-3-12-32/h1-7,11-16,20-23,27-28,39-44H,8-10,17-19,24-26,29-31H2,(H,63,69)(H,64,72)(H,65,73)(H,66,71)(H,67,70)(H,68,74)(H4,54,55,60)(H4,56,57,61)(H4,58,59,62)/p+3/t39-,40-,41-,42-,43-,44-/m0/s1
InChIKeyInChI1.03 VMVLYRBEXXAOKW-WGXSSYHUSA-Q

Related Resource References

Resource NameReference
PubChem 656997