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PRD_002559

Summary
Name:Stapled peptide
Formula:C75 H105 N26 O17
Fomular weight:1642.8
Component type:peptide-like
Polymer sequences:ACE, GLY, GLY, ARG, LEU, TYR, GLY, PHE, LYS, ILE, HIS, GLY, GLY, GLY, NH2
Non-polymer components:
BIRD class:Inhibitor
Represented as:polymer

Chemical Descriptors

TypeProgramVersionDescriptor
SMILES_CANONICALCACTVS3.385CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cn4cc(nn4)c5cc(cc(c5)c6cn(C[C@H](NC(=O)[C@H](Cc7c[nH]c[nH+]7)NC1=O)C(=O)NCC(=O)NCC(N)=O)nn6)C(O)=O)NC(=O)CNC(C)=O
SMILESCACTVS3.385CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc2ccccc2)NC(=O)CNC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cn4cc(nn4)c5cc(cc(c5)c6cn(C[CH](NC(=O)[CH](Cc7c[nH]c[nH+]7)NC1=O)C(=O)NCC(=O)NCC(N)=O)nn6)C(O)=O)NC(=O)CNC(C)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NC(Cn2cc(nn2)-c3cc(cc(c3)C(=O)O)-c4cn(nn4)CC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])Cc5ccccc5)Cc6ccc(cc6)O)CC(C)C)CCCNC(=[NH2+])N)NC(=O)CNC(=O)C)C(=O)NCC(=O)NCC(=O)N)Cc7c[nH]c[nH+]7
SMILESOpenEye OEToolkits2.0.7CCC(C)C1C(=O)NC(C(=O)NC(Cn2cc(nn2)-c3cc(cc(c3)C(=O)O)-c4cn(nn4)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])Cc5ccccc5)Cc6ccc(cc6)O)CC(C)C)CCCNC(=[NH2+])N)NC(=O)CNC(=O)C)C(=O)NCC(=O)NCC(=O)N)Cc7c[nH]c[nH+]7

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數據於2024-07-17公開中

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