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PRD_002284

Summary
Name:
Formula:C37 H57 N11 O11
Fomular weight:831.916
Component type:peptide-like
Polymer sequences:PHQ, GLN, THR, ALA, ARG, LYS, NH2
Non-polymer components:
BIRD class:Inhibitor
Represented as:polymer

ProgramVersionName
OpenEye OEToolkits2.0.6[(5~{S})-5-[[(2~{S})-5-[[azaniumylidene(azanyl)methyl]amino]-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-5-azanyl-5-oxidanylidene-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-azanyl-6-oxidanylidene-hexyl]-(furan-2-ylcarbonyl)azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILES_CANONICALCACTVS3.385C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH2+]C(=O)c2occc2)C(N)=O
SMILESCACTVS3.385C[CH](O)[CH](NC(=O)[CH](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCC[NH2+]C(=O)c2occc2)C(N)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCC[NH2+]C(=O)c1ccco1)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)OCc2ccccc2)O
SMILESOpenEye OEToolkits2.0.6CC(C(C(=O)NC(C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCC[NH2+]C(=O)c1ccco1)C(=O)N)NC(=O)C(CCC(=O)N)NC(=O)OCc2ccccc2)O

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PDB entries from 2024-03-27

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