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SummaryGeometryRelated PDB entries

PRD_002515

Summary
Name:all-D Helicon Polypeptide FP40918
Formula:C84 H115 N22 O26 S2
Fomular weight:1913.074
Component type:peptide-like
Polymer sequences:ACE, DPR, DTR, DTR, DGL, DCY, DLE, DSN, DGN, DAL, DAS, DAS, DCY, DAS, DPN, DAR, NH2
Non-polymer components:
BIRD class:Substrate analog
Represented as:polymer

ProgramVersionName
ACDLabs12.011-acetyl-D-prolyl-D-tryptophyl-D-tryptophyl-D-alpha-glutamyl-D-cysteinyl-D-leucyl-D-seryl-D-glutaminyl-D-alanyl-D-alpha-aspartyl-D-alpha-aspartyl-D-cysteinyl-D-alpha-aspartyl-D-phenylalanyl-N~5~-[amino(iminio)methyl]ornithinamide
OpenEye OEToolkits2.0.7[azanyl-[[(4~{R})-5-azanyl-4-[[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-5-azanyl-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CC(NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C1CCCN1C(=O)C)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(N)=O
SMILES_CANONICALCACTVS3.385CC(C)C[C@@H](NC(=O)[C@@H](CS)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]5CCCN5C(C)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CS)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](Cc6ccccc6)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O
SMILESCACTVS3.385CC(C)C[CH](NC(=O)[CH](CS)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH]5CCCN5C(C)=O)C(=O)N[CH](CO)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C(=O)N[CH](CC(O)=O)C(=O)N[CH](CS)C(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc6ccccc6)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H](C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CS)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CS)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@@H](Cc4c[nH]c5c4cccc5)NC(=O)[C@H]6CCCN6C(=O)C
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(=O)N)NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(Cc4c[nH]c5c4cccc5)NC(=O)C6CCCN6C(=O)C

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PDB entries from 2024-06-19

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