PRD_002521

YBX-YC3-VAL-PRO-THR-THR-PHE-MAA-CYS-MN1 inhibitor

Created:2023-01-23
Last modified:  2024-10-16

PRD_002521 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8FVL.

Chemical Details

Formal Charge0
Atom Count166
Chiral Atom Count10
Bond Count171
Aromatic Bond Count18
Toggle HydrogenToggle Labels

Chemical Component Summary

NameYBX-YC3-VAL-PRO-THR-THR-PHE-MAA-CYS-MN1 inhibitor
Systematic Name (OpenEye OEToolkits)n/a
FormulaC60 H81 N9 O13 S3
Molecular Weight1,232.533
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C1CCN(CC1)C(=O)C1CSSCc2ccccc2c2cc(CC(NC(=O)CSCC)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(Cc3ccccc3)C(=O)N(C)C(C)C(=O)N1)ccc2
SMILESCACTVS3.385CCSCC(=O)N[CH]1Cc2cccc(c2)c3ccccc3CSSC[CH](NC(=O)[CH](C)N(C)C(=O)[CH](Cc4ccccc4)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH]5CCCN5C(=O)[CH](NC1=O)C(C)C)[CH](C)O)[CH](C)O)C(=O)N6CC[CH](CC6)C(O)=O
SMILESOpenEye OEToolkits2.0.7CCSCC(=O)NC1Cc2cccc(c2)-c3ccccc3CSSCC(NC(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C4CCCN4C(=O)C(NC1=O)C(C)C)C(C)O)C(C)O)Cc5ccccc5)C)C)C(=O)N6CCC(CC6)C(=O)O
Canonical SMILESCACTVS3.385 CCSCC(=O)N[C@H]1Cc2cccc(c2)c3ccccc3CSSC[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N6CC[C@H](CC6)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CCSCC(=O)N[C@H]1Cc2cccc(c2)-c3ccccc3CSSC[C@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)O)[C@@H](C)O)Cc5ccccc5)C)C)C(=O)N6CCC(CC6)C(=O)O
InChIInChI1.06 InChI=1S/C60H81N9O13S3/c1-8-83-33-48(72)61-44-30-39-18-14-20-41(28-39)43-21-13-12-19-42(43)31-84-85-32-46(58(79)68-26-23-40(24-27-68)60(81)82)63-52(73)35(4)67(7)57(78)45(29-38-16-10-9-11-17-38)62-55(76)50(36(5)70)66-56(77)51(37(6)71)65-54(75)47-22-15-25-69(47)59(80)49(34(2)3)64-53(44)74/h9-14,16-21,28,34-37,40,44-47,49-51,70-71H,8,15,22-27,29-33H2,1-7H3,(H,61,72)(H,62,76)(H,63,73)(H,64,74)(H,65,75)(H,66,77)(H,81,82)/t35-,36+,37+,44-,45-,46-,47-,49-,50-,51-/m0/s1
InChIKeyInChI1.06 JKNTWIHXBRTJRL-PSOALBPRSA-N

Related Resource References

Resource NameReference
PubChem 172053265