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PRD_002375

Summary
Name:cyclic trypsin inhibitor
Formula:C69 H109 N21 O18
Fomular weight:1520.734
Component type:peptide-like
Polymer sequences:GLY, ARG, RVJ, THR, LYS, SER, ILE, PRO, PRO, ILE, 2AG, PHE, PRO, ASP
Non-polymer components:
BIRD class:Trypsin inhibitor
Represented as:polymer

Chemical Descriptors

TypeProgramVersionDescriptor
SMILES_CANONICALCACTVS3.385CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H]4CN5NNC=C5C[C@H](NC1=O)C(=O)N[C@@H](Cc6ccccc6)C(=O)N7CCC[C@H]7C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N4)[C@@H](C)O)[C@@H](C)CC
SMILESCACTVS3.385CC[CH](C)[CH]1NC(=O)[CH]2CCCN2C(=O)[CH]3CCCN3C(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](NC(=O)[CH]4CN5NNC=C5C[CH](NC1=O)C(=O)N[CH](Cc6ccccc6)C(=O)N7CCC[CH]7C(=O)N[CH](CC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N4)[CH](C)O)[CH](C)CC
SMILES_CANONICALOpenEye OEToolkits2.0.7CC[C@H](C)[C@H]1C(=O)N[C@H]2CC3=CNNN3C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N1)[C@@H](C)CC)CO)CCCC[NH3+])[C@@H](C)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC2=O)Cc7ccccc7)CC(=O)O)CCCNC(=[NH2+])N
SMILESOpenEye OEToolkits2.0.7CCC(C)C1C(=O)NC2CC3=CNNN3CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)C(C)CC)CO)CCCC[NH3+])C(C)O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C6CCCN6C(=O)C(NC2=O)Cc7ccccc7)CC(=O)O)CCCNC(=[NH2+])N

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PDB entries from 2024-05-15

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