PRD_002562

MCR-ALA-7T2-GLY-004-7T2-SER-7T2-ALA-GLY-NH2 inhibitor

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

PRD_002562 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8FVO.

Chemical Details

Formal Charge0
Atom Count139
Chiral Atom Count7
Bond Count143
Aromatic Bond Count24
Toggle HydrogenToggle Labels

Chemical Component Summary

NameMCR-ALA-7T2-GLY-004-7T2-SER-7T2-ALA-GLY-NH2 inhibitor
Systematic Name (OpenEye OEToolkits)(3~{R},6~{S},9~{S},12~{S},15~{S},21~{S},24~{S})-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-6,12,21-tris[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-7,13,22,24-tetramethyl-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
FormulaC53 H61 Cl3 N10 O11 S
Molecular Weight1,152.536
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52NC(=O)CNC(=O)C1NC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(CO)NC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(NC(=O)CNC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(C)NC(=O)CSC1)c1ccccc1
SMILESCACTVS3.385C[CH]1NC(=O)CSC[CH](NC(=O)[CH](Cc2ccc(Cl)cc2)N(C)C(=O)[CH](CO)NC(=O)[CH](Cc3ccc(Cl)cc3)N(C)C(=O)[CH](NC(=O)CNC(=O)[CH](Cc4ccc(Cl)cc4)N(C)C1=O)c5ccccc5)C(=O)NCC(N)=O
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)NCC(=O)N)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C)c4ccccc4)Cc5ccc(cc5)Cl)C
Canonical SMILESCACTVS3.385 C[C@@H]1NC(=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)C(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc4ccc(Cl)cc4)N(C)C1=O)c5ccccc5)C(=O)NCC(N)=O
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)NCC(=O)N)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C)c4ccccc4)Cc5ccc(cc5)Cl)C