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SummaryGeometryRelated PDB entries

PRD_002455

Summary
Name:D-PMI-omega
Formula:C82 H115 Cl N17 O20
Fomular weight:1694.345
Component type:peptide-like
Polymer sequences:DGL, DPN, DTR, DTY, DVA, DGL, D0C, DGL, DLY, DLE, DLE, DAR
Non-polymer components:
BIRD class:Inhibitor
Represented as:polymer

ProgramVersionName
OpenEye OEToolkits2.0.7[azanyl-[[(4~{R})-4-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-6-azanyl-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]methylidene]azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILES_CANONICALCACTVS3.385CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](N)CCC(O)=O)C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(N)=[NH2+])C(O)=O
SMILESCACTVS3.385CC(C)C[CH](NC(=O)[CH](CCCCN)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccc(Cl)cc1)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](Cc5ccccc5)NC(=O)[CH](N)CCC(O)=O)C(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)C[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(cc1)Cl)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@@H](Cc3c[nH]c4c3cccc4)NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@@H](CCC(=O)O)N
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(cc1)Cl)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)N

221716

PDB entries from 2024-06-26

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