PRD_002523

MCR-ALO-MAA-ALA-MAA-NLE-7T2-SER-7T2-ALA-NH2 inhibitor

Created:2023-01-24
Last modified:  2024-10-16

PRD_002523 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8FVN.

Chemical Details

Formal Charge0
Atom Count144
Chiral Atom Count10
Bond Count146
Aromatic Bond Count12
Toggle HydrogenToggle Labels

Chemical Component Summary

NameMCR-ALO-MAA-ALA-MAA-NLE-7T2-SER-7T2-ALA-NH2 inhibitor
Systematic Name (OpenEye OEToolkits)(3~{R},6~{S},9~{S},12~{S},15~{S},18~{S},21~{S},24~{S},27~{S})-15-butyl-6,12-bis[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-7,13,18,19,21,24,25-heptamethyl-27-[(1~{S})-1-oxidanylethyl]-5,8,11,14,17,20,23,26,29-nonakis(oxidanylidene)-1-thia-4,7,10,13,16,19,22,25,28-nonazacyclotriacontane-3-carboxamide
FormulaC49 H70 Cl2 N10 O12 S
Molecular Weight1,094.111
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(O)C1NC(=O)CSCC(NC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(CO)NC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(CCCC)NC(=O)C(C)N(C)C(=O)C(C)NC(=O)C(C)N(C)C1=O)C(N)=O
SMILESCACTVS3.385CCCC[CH]1NC(=O)[CH](C)N(C)C(=O)[CH](C)NC(=O)[CH](C)N(C)C(=O)[CH](NC(=O)CSC[CH](NC(=O)[CH](Cc2ccc(Cl)cc2)N(C)C(=O)[CH](CO)NC(=O)[CH](Cc3ccc(Cl)cc3)N(C)C1=O)C(N)=O)[CH](C)O
SMILESOpenEye OEToolkits2.0.7CCCCC1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(CSCC(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N1)C)C)C)C)C)C(C)O)C(=O)N)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C
Canonical SMILESCACTVS3.385 CCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](NC(=O)CSC[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(Cl)cc3)N(C)C1=O)C(N)=O)[C@H](C)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](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)C)C)C)C)C)[C@H](C)O)C(=O)N)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C
InChIInChI1.06 InChI=1S/C49H70Cl2N10O12S/c1-10-11-12-34-47(71)60(8)37(21-30-13-17-32(50)18-14-30)44(68)55-35(23-62)48(72)61(9)38(22-31-15-19-33(51)20-16-31)45(69)56-36(41(52)65)24-74-25-39(64)57-40(29(5)63)49(73)59(7)27(3)42(66)53-26(2)46(70)58(6)28(4)43(67)54-34/h13-20,26-29,34-38,40,62-63H,10-12,21-25H2,1-9H3,(H2,52,65)(H,53,66)(H,54,67)(H,55,68)(H,56,69)(H,57,64)/t26-,27-,28-,29-,34-,35-,36-,37-,38-,40-/m0/s1
InChIKeyInChI1.06 ZZHMRVWJCLNIGM-ZMWICBMZSA-N