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PRD_002374

Summary
Name:cyclic trypsin inhibitor
Formula:C66 H106 N18 O18
Fomular weight:1439.658
Component type:peptide-like
Polymer sequences:GLY, ARG, GLY, THR, LYS, SER, ILE, PRO, PRO, ILE, ALA, 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)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](C)NC1=O)[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)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CC(O)=O)NC(=O)[CH]4CCCN4C(=O)[CH](Cc5ccccc5)NC(=O)[CH](C)NC1=O)[CH](C)O)[CH](C)CC
SMILES_CANONICALOpenEye OEToolkits2.0.7CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=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)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)[C@@H](C)CC)CO)CCCC[NH3+])[C@@H](C)O)CCCNC(=[NH2+])N)CC(=O)O)Cc5ccccc5)C
SMILESOpenEye OEToolkits2.0.7CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)C(C)CC)CO)CCCC[NH3+])C(C)O)CCCNC(=[NH2+])N)CC(=O)O)Cc5ccccc5)C

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PDB entries from 2024-06-12

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