PRD_002525

PPI-YD5-NLE-7T2-SER-7T2-DPP-GLY-NH2 inhibitor

Created:2023-01-25
Last modified:  2024-10-16

PRD_002525 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8FVP.

Chemical Details

Formal Charge0
Atom Count123
Chiral Atom Count6
Bond Count125
Aromatic Bond Count12
Toggle HydrogenToggle Labels

Chemical Component Summary

NamePPI-YD5-NLE-7T2-SER-7T2-DPP-GLY-NH2 inhibitor
Systematic Name (OpenEye OEToolkits)(3~{S},6~{S},9~{S},12~{S},15~{S},18~{S})-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-15-butyl-6,12-bis[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-7,13,18-trimethyl-5,8,11,14,17,22-hexakis(oxidanylidene)-19-propanoyl-1,4,7,10,13,16,19-heptazacyclodocosane-3-carboxamide
FormulaC43 H59 Cl2 N9 O10
Molecular Weight932.889
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NC(=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(CCCC)NC(=O)C(C)N(CCC(=O)NC1)C(=O)CC
SMILESCACTVS3.385CCCC[CH]1NC(=O)[CH](C)N(CCC(=O)NC[CH](NC(=O)[CH](Cc2ccc(Cl)cc2)N(C)C(=O)[CH](CO)NC(=O)[CH](Cc3ccc(Cl)cc3)N(C)C1=O)C(=O)NCC(N)=O)C(=O)CC
SMILESOpenEye OEToolkits2.0.7CCCCC1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(CNC(=O)CCN(C(C(=O)N1)C)C(=O)CC)C(=O)NCC(=O)N)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C
Canonical SMILESCACTVS3.385 CCCC[C@@H]1NC(=O)[C@H](C)N(CCC(=O)NC[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(=O)NCC(N)=O)C(=O)CC
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](CNC(=O)CCN([C@H](C(=O)N1)C)C(=O)CC)C(=O)NCC(=O)N)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C
InChIInChI1.06 InChI=1S/C43H59Cl2N9O10/c1-6-8-9-30-42(63)52(4)34(21-27-12-16-29(45)17-13-27)41(62)51-32(24-55)43(64)53(5)33(20-26-10-14-28(44)15-11-26)40(61)50-31(39(60)48-23-35(46)56)22-47-36(57)18-19-54(37(58)7-2)25(3)38(59)49-30/h10-17,25,30-34,55H,6-9,18-24H2,1-5H3,(H2,46,56)(H,47,57)(H,48,60)(H,49,59)(H,50,61)(H,51,62)/t25-,30-,31-,32-,33-,34-/m0/s1
InChIKeyInChI1.06 OFJWEFIWICGWFO-MJWOEUGTSA-N

Related Resource References

Resource NameReference
PubChem 172053267