PRD_002558

DGN-DVA-YC3-GLU-PRO-THR-THR-PHE-MAA-A1BC0 inhibitor

Created:2024-10-08
Last modified:  2024-10-16

PRD_002558 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8FVM.

Chemical Details

Formal Charge0
Atom Count174
Chiral Atom Count12
Bond Count179
Aromatic Bond Count18
Toggle HydrogenToggle Labels

Chemical Component Summary

NameDGN-DVA-YC3-GLU-PRO-THR-THR-PHE-MAA-A1BC0 inhibitor
Systematic Name (OpenEye OEToolkits)(1~{S},18~{R},21~{S},24~{S},27~{S},30~{S},33~{S},39~{S},44~{R},47~{R})-44-(3-azanyl-3-oxidanylidene-propyl)-~{N},~{N},21,22-tetramethyl-27,30-bis[(1~{R})-1-oxidanylethyl]-20,23,26,29,32,38,42,45,48,50-decakis(oxidanylidene)-24-(phenylmethyl)-47-propan-2-yl-15,16-dithia-19,22,25,28,31,37,43,46,49,51-decazapentacyclo[37.10.2.1^{3,7}.0^{8,13}.0^{33,37}]dopentaconta-3(52),4,6,8,10,12-hexaene-18-carboxamide
FormulaC62 H84 N12 O14 S2
Molecular Weight1,285.532
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CN(C)C(=O)C1NC(=O)C(C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C2NC(=O)C(Cc3cc(ccc3)c3ccccc3CSSC1)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)CC2)C(C)C)C(C)O)C(C)O
SMILESCACTVS3.385CC(C)[CH]1NC(=O)[CH](CCC(N)=O)NC(=O)CC[CH]2NC(=O)[CH](Cc3cccc(c3)c4ccccc4CSSC[CH](NC(=O)[CH](C)N(C)C(=O)[CH](Cc5ccccc5)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH]6CCCN6C2=O)[CH](C)O)[CH](C)O)C(=O)N(C)C)NC1=O
SMILESOpenEye OEToolkits3.1.0.0CC1C(=O)NC(CSSCc2ccccc2-c3cccc(c3)CC4C(=O)NC(CCC(=O)NC(C(=O)NC(C(=O)N4)C(C)C)CCC(=O)N)C(=O)N5CCCC5C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C)Cc6ccccc6)C(C)O)C(C)O)C(=O)N(C)C
Canonical SMILESCACTVS3.385 CC(C)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CC[C@@H]2NC(=O)[C@H](Cc3cccc(c3)c4ccccc4CSSC[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6CCCN6C2=O)[C@@H](C)O)[C@@H](C)O)C(=O)N(C)C)NC1=O
Canonical SMILESOpenEye OEToolkits3.1.0.0 C[C@H]1C(=O)N[C@@H](CSSCc2ccccc2-c3cccc(c3)C[C@H]4C(=O)N[C@@H](CCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N4)C(C)C)CCC(=O)N)C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)Cc6ccccc6)[C@@H](C)O)[C@@H](C)O)C(=O)N(C)C

Related Resource References

Resource NameReference
PubChem 172053266