PRD_002519

MCR-PHE-VAL-PRO-THR-THR-BIF-MAA-BIF-MAA-GLU-ALA-PRO-ALA-NEH inhibitor

Created:2023-01-20
Last modified:  2024-10-16

PRD_002519 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8FPQ.

Chemical Details

Formal Charge0
Atom Count228
Chiral Atom Count15
Bond Count235
Aromatic Bond Count32
Toggle HydrogenToggle Labels

Chemical Component Summary

NameMCR-PHE-VAL-PRO-THR-THR-BIF-MAA-BIF-MAA-GLU-ALA-PRO-ALA-NEH inhibitor
Systematic Name (OpenEye OEToolkits)3-[(3~{S},6~{S},12~{R},15~{S},21~{S},24~{S},27~{S},30~{S},33~{S},36~{S},39~{S},42~{S},45~{S})-12-(ethylcarbamoyl)-21,27,28,33,34-pentamethyl-39,42-bis[(1~{R})-1-oxidanylethyl]-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecakis(oxidanylidene)-6-(phenylmethyl)-30,36-bis[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,4,7,13,19,22,25,28,31,34,37,40,43-tridecazatricyclo[43.3.0.0^{15,19}]octatetracontan-24-yl]propanoic acid
FormulaC85 H110 N14 O18 S
Molecular Weight1,647.931
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1N2CCCC2C(=O)NC(CSCC(=O)NC(Cc2ccccc2)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(C(O)C)C(=O)NC(C(O)C)C(=O)NC(Cc2ccc(cc2)c2ccccc2)C(=O)N(C)C(C)C(=O)NC(Cc2ccc(cc2)c2ccccc2)C(=O)N(C)C(C)C(=O)NC(CCC(O)=O)C(=O)NC1C)C(=O)NCC
SMILESCACTVS3.385CCNC(=O)[CH]1CSCC(=O)N[CH](Cc2ccccc2)C(=O)N[CH](C(C)C)C(=O)N3CCC[CH]3C(=O)N[CH]([CH](C)O)C(=O)N[CH]([CH](C)O)C(=O)N[CH](Cc4ccc(cc4)c5ccccc5)C(=O)N(C)[CH](C)C(=O)N[CH](Cc6ccc(cc6)c7ccccc7)C(=O)N(C)[CH](C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](C)C(=O)N8CCC[CH]8C(=O)N1
SMILESOpenEye OEToolkits2.0.7CCNC(=O)C1CSCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C)CCC(=O)O)C)C)Cc4ccc(cc4)c5ccccc5)C)C)Cc6ccc(cc6)c7ccccc7)C(C)O)C(C)O)C(C)C)Cc8ccccc8
Canonical SMILESCACTVS3.385 CCNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc4ccc(cc4)c5ccccc5)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc6ccc(cc6)c7ccccc7)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N8CCC[C@H]8C(=O)N1
Canonical SMILESOpenEye OEToolkits2.0.7 CCNC(=O)[C@@H]1CSCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[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)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C)CCC(=O)O)C)C)Cc4ccc(cc4)c5ccccc5)C)C)Cc6ccc(cc6)c7ccccc7)[C@@H](C)O)[C@@H](C)O)C(C)C)Cc8ccccc8
InChIInChI1.06 InChI=1S/C85H110N14O18S/c1-11-86-75(107)65-46-118-47-68(102)88-62(43-54-23-15-12-16-24-54)77(109)93-70(48(2)3)85(117)99-42-22-30-67(99)79(111)94-72(53(8)101)81(113)95-71(52(7)100)80(112)91-64(45-56-33-37-60(38-34-56)58-27-19-14-20-28-58)84(116)97(10)51(6)74(106)90-63(44-55-31-35-59(36-32-55)57-25-17-13-18-26-57)83(115)96(9)50(5)73(105)89-61(39-40-69(103)104)76(108)87-49(4)82(114)98-41-21-29-66(98)78(110)92-65/h12-20,23-28,31-38,48-53,61-67,70-72,100-101H,11,21-22,29-30,39-47H2,1-10H3,(H,86,107)(H,87,108)(H,88,102)(H,89,105)(H,90,106)(H,91,112)(H,92,110)(H,93,109)(H,94,111)(H,95,113)(H,103,104)/t49-,50-,51-,52+,53+,61-,62-,63-,64-,65-,66-,67-,70-,71-,72-/m0/s1
InChIKeyInChI1.06 KKTRCZWTWYYSCY-YMQACAQUSA-N

Related Resource References

Resource NameReference
PubChem 166954102
ChEMBL CHEMBL5278292