PRD_002520

ACE-PHE-VAL-DAB-THR-THR-PHE-MAA-BIF-YBR inhibitor

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

PRD_002520 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8FVQ.

Chemical Details

Formal Charge0
Atom Count166
Chiral Atom Count11
Bond Count170
Aromatic Bond Count25
Toggle HydrogenToggle Labels

Chemical Component Summary

NameACE-PHE-VAL-DAB-THR-THR-PHE-MAA-BIF-YBR inhibitor
Systematic Name (OpenEye OEToolkits)3-[(3~{R},6~{S},9~{S},12~{S},15~{S},18~{S},21~{S})-21-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4,9,10-trimethyl-15,18-bis[(1~{R})-1-oxidanylethyl]-2,5,8,11,14,17,20-heptakis(oxidanylidene)-12-(phenylmethyl)-6-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]propanoic acid
FormulaC62 H80 N10 O14
Molecular Weight1,189.357
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC1CCNC(=O)C(CCC(=O)O)N(C)C(=O)C(Cc2ccc(cc2)c2ccccc2)NC(=O)C(C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(NC1=O)C(C)O)C(C)O
SMILESCACTVS3.385CC(C)[CH](NC(=O)[CH](Cc1ccccc1)NC(C)=O)C(=O)N[CH]2CCNC(=O)[CH](CCC(O)=O)N(C)C(=O)[CH](Cc3ccc(cc3)c4ccccc4)NC(=O)[CH](C)N(C)C(=O)[CH](Cc5ccccc5)NC(=O)[CH](NC(=O)[CH](NC2=O)[CH](C)O)[CH](C)O
SMILESOpenEye OEToolkits2.0.7CC1C(=O)NC(C(=O)N(C(C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C)Cc2ccccc2)C(C)O)C(C)O)NC(=O)C(C(C)C)NC(=O)C(Cc3ccccc3)NC(=O)C)CCC(=O)O)C)Cc4ccc(cc4)c5ccccc5
Canonical SMILESCACTVS3.385 CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H]2CCNC(=O)[C@@H](CCC(O)=O)N(C)C(=O)[C@H](Cc3ccc(cc3)c4ccccc4)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)O)[C@@H](C)O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]1C(=O)N[C@H](C(=O)N([C@@H](C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)Cc2ccccc2)[C@@H](C)O)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)C)CCC(=O)O)C)Cc4ccc(cc4)c5ccccc5
InChIInChI1.06 InChI=1S/C62H80N10O14/c1-35(2)51(68-56(80)46(64-39(6)75)32-40-18-12-9-13-19-40)58(82)65-45-30-31-63-57(81)49(28-29-50(76)77)72(8)62(86)48(34-42-24-26-44(27-25-42)43-22-16-11-17-23-43)66-54(78)36(3)71(7)61(85)47(33-41-20-14-10-15-21-41)67-59(83)52(37(4)73)70-60(84)53(38(5)74)69-55(45)79/h9-27,35-38,45-49,51-53,73-74H,28-34H2,1-8H3,(H,63,81)(H,64,75)(H,65,82)(H,66,78)(H,67,83)(H,68,80)(H,69,79)(H,70,84)(H,76,77)/t36-,37+,38+,45-,46-,47-,48-,49+,51-,52-,53-/m0/s1
InChIKeyInChI1.06 UXMBPHFHFDMFKA-WPYGESGMSA-N