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PRD_002186

Summary
Name:6-ammonio-N-[3-(9H-fluoren-9-yl)propanoyl]-L-norleucyl-6-ammonio-L-norleucyl-L-alpha-glutamyl-L-threonyl-L-alpha-glutamyl-L-valine
Formula:C47 H70 N8 O13
Fomular weight:955.104
Component type:peptide-like
Polymer sequences:56J, LYS, LYS, GLU, THR, GLU, VAL
Non-polymer components:
BIRD class:Inhibitor
Represented as:polymer

ProgramVersionName
ACDLabs12.016-ammonio-N-[3-(9H-fluoren-9-yl)propanoyl]-L-norleucyl-6-ammonio-L-norleucyl-L-alpha-glutamyl-L-threonyl-L-alpha-glutamyl-L-valine
OpenEye OEToolkits1.9.2[(5S)-5-[[(2S)-6-azaniumyl-2-[3-(9H-fluoren-9-yl)propanoylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-6-oxidanylidene-hexyl]azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1cc2c(cc1)c3c(C2CCC(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)CCC(=O)O)C(O)C)CCC(=O)O)CCCC[NH3+])CCCC[NH3+])=O)cccc3
SMILES_CANONICALCACTVS3.385CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)CCC1c2ccccc2c3ccccc13)[C@@H](C)O)C(O)=O
SMILESCACTVS3.385CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CCCC[NH3+])NC(=O)CCC1c2ccccc2c3ccccc13)[CH](C)O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.9.2C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)CCC1c2ccccc2-c3c1cccc3)O
SMILESOpenEye OEToolkits1.9.2CC(C)C(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)CCC1c2ccccc2-c3c1cccc3

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PDB entries from 2024-06-12

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