CycPeptMPDB ID: 879

Peptide Information

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Source 2013_CHUGAI
Original Name in Source Literature DP-914
Permeability 1 -7.00  (PAMPA)
Detection Limit of Permeability 1 Although it was not mentioned in the text, it may be -7 (by CycPeptMPDB)
Permeability 2 N.D
Detection Limit of Permeability 2 N.D
Molecular Weight 1545.46
Monomer Length 13
Molecule Shape Lariat
EPSA N.D
Other Sources N.D


Structural Information

Structure
WARNING
3D structure on the left is the minimum energy conformation obtained by the force field of molecular mechanics. This conformation likely does not reflect what is found in biological systems, and most peptides populate ensembles rather than a single conformation.


image_2Dstructure_879
Canonical SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc1cccc(Cl)c1)N(C)C(=O)[C@@H](NC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1)[C@@H](C)CC)C(=O)N1CCCCC1
Sequence (HELM) PEPTIDE879
{F.T.L.[meL].[meA].[meL].D.I.[Me_Phe(3-Cl)].[meL].L.I.[-pip]}
$PEPTIDE879,PEPTIDE879,1:R1-7:R3$$$ image_HELM_879


Physicochemical Properties

LogP 5.79 (Calculated by RDKit)
Ring Count 4 (Calculated by RDKit)
Heavy Atom Count 109 (Calculated by RDKit)
Hydrogen Bond Acceptor Count 14 (Calculated by RDKit)
Hydrogen Bond Donor Count 8 (Calculated by RDKit)
Topological Polar Surface Area 345.79 (Calculated by RDKit)
3D Polar Surface Area in Chloroform 248.00 (Calculated by Dr. Richard A. Lewis)
3D Polar Surface Area in Water 252.00 (Calculated by Dr. Richard A. Lewis)