PRD_002554

MCR-ALA-7T2-GLY-004-7T2-SER-7T2-0NC inhibitor

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

PRD_002554 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8FPO.

Chemical Details

Formal Charge0
Atom Count135
Chiral Atom Count7
Bond Count139
Aromatic Bond Count24
Toggle HydrogenToggle Labels

Chemical Component Summary

NameMCR-ALA-7T2-GLY-004-7T2-SER-7T2-0NC inhibitor
Systematic Name (OpenEye OEToolkits)(3~{R},6~{S},9~{S},12~{S},15~{S},21~{S},24~{S})-6,12,21-tris[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-~{N},7,13,22,24-pentamethyl-5,8,11,14,17,20,23,26-octakis(oxidanylidene)-15-phenyl-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide
FormulaC52 H60 Cl3 N9 O10 S
Molecular Weight1,109.511
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Clc1ccc(cc1)CC1N(C)C(=O)C(C)NC(=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(NC(=O)CNC1=O)c1ccccc1)C(=O)NC
SMILESCACTVS3.385CNC(=O)[CH]1CSCC(=O)N[CH](C)C(=O)N(C)[CH](Cc2ccc(Cl)cc2)C(=O)NCC(=O)N[CH](C(=O)N(C)[CH](Cc3ccc(Cl)cc3)C(=O)N[CH](CO)C(=O)N(C)[CH](Cc4ccc(Cl)cc4)C(=O)N1)c5ccccc5
SMILESOpenEye OEToolkits3.1.0.0CC1C(=O)N(C(C(=O)NCC(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(CSCC(=O)N1)C(=O)NC)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C)c4ccccc4)Cc5ccc(cc5)Cl)C
Canonical SMILESCACTVS3.385 CNC(=O)[C@@H]1CSCC(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)C(=O)NCC(=O)N[C@H](C(=O)N(C)[C@@H](Cc3ccc(Cl)cc3)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc4ccc(Cl)cc4)C(=O)N1)c5ccccc5
Canonical SMILESOpenEye OEToolkits3.1.0.0 C[C@H]1C(=O)N([C@H](C(=O)NCC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](CSCC(=O)N1)C(=O)NC)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C)c4ccccc4)Cc5ccc(cc5)Cl)C

Related Resource References

Resource NameReference
PubChem 172053264