CycPeptMPDB ID: 904

Peptide Information

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Source 2013_CHUGAI
Original Name in Source Literature DP-942
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 1648.54
Monomer Length 14
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_904
Canonical SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CC(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1)[C@@H](C)CC)C(=O)N1CCCCC1
Sequence (HELM) PEPTIDE904
{[Me_dA].[meL].[meF].L.[Me_Phe(3-Cl)].T.[meF].L.D.I.P.[meA].I.[-pip]}
$PEPTIDE904,PEPTIDE904,1:R1-9:R3$$$ image_HELM_904


Physicochemical Properties

LogP 5.30 (Calculated by RDKit)
Ring Count 6 (Calculated by RDKit)
Heavy Atom Count 117 (Calculated by RDKit)
Hydrogen Bond Acceptor Count 15 (Calculated by RDKit)
Hydrogen Bond Donor Count 7 (Calculated by RDKit)
Topological Polar Surface Area 357.31 (Calculated by RDKit)
3D Polar Surface Area in Chloroform 276.00 (Calculated by Dr. Richard A. Lewis)
3D Polar Surface Area in Water 262.00 (Calculated by Dr. Richard A. Lewis)