PRD_002383

des4.3.1

Created: 2020-05-04
Last modified:  2021-04-28

PRD_002383 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 6WSJ.

Chemical Details

Formal Charge0
Atom Count142
Chiral Atom Count8
Bond Count143
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

Namedes4.3.1
Systematic Name (OpenEye OEToolkits)[[3-[(2~{R},5~{S},8~{S},11~{R},14~{S},17~{R},20~{R},23~{S})-14-(4-azaniumylbutyl)-11-butyl-20-(hydroxymethyl)-23-(2-hydroxy-2-oxoethyl)-17-methyl-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-8-(phenylmethyl)-5-(5-sulfanylpentyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propylamino]-azanyl-methylidene]azanium
FormulaC44 H74 N12 O11 S
Molecular Weight979.197
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCC[CH]1NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCCCS)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC(O)=O)NC(=O)[CH](CO)NC(=O)[CH](C)NC(=O)[CH](CCCC[NH3+])NC1=O
SMILESOpenEye OEToolkits2.0.7CCCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)Cc2ccccc2)CCCCCS)CCCNC(=[NH2+])N)CC(=O)O)CO)C)CCCC[NH3+]
Canonical SMILESCACTVS3.385 CCCC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCCS)NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC1=O
Canonical SMILESOpenEye OEToolkits2.0.7 CCCC[C@@H]1C(=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)N[C@H](C(=O)N[C@H](C(=O)N1)Cc2ccccc2)CCCCCS)CCCNC(=[NH2+])N)CC(=O)O)CO)C)CCCC[NH3+]
InChIInChI1.06 InChI=1S/C44H72N12O11S/c1-3-4-16-28-38(62)50-29(18-10-11-20-45)37(61)49-26(2)36(60)56-34(25-57)43(67)55-33(24-35(58)59)42(66)53-31(19-13-21-48-44(46)47)39(63)51-30(17-9-6-12-22-68)40(64)54-32(41(65)52-28)23-27-14-7-5-8-15-27/h5,7-8,14-15,26,28-34,57,68H,3-4,6,9-13,16-25,45H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,65)(H,53,66)(H,54,64)(H,55,67)(H,56,60)(H,58,59)(H4,46,47,48)/p+2/t26-,28-,29+,30+,31-,32+,33+,34-/m1/s1
InChIKeyInChI1.06 CSDTVUDDUQZJDB-PQKHAHNUSA-P