MDP-rhodamine   Click here for help

GtoPdb Ligand ID: 9506

Synonyms: MDP-Hex-Rhodamine B
 Ligand is labelled
Compound class: Synthetic organic
Comment: Rhodamine labelled muramyl dipeptide (MDP).
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 21
Hydrogen bond donors 10
Rotatable bonds 33
Topological polar surface area 365.75
Molecular weight 1105.49
XLogP 4.73
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES CCN(c1ccc2c(c1)oc1c(c2c2ccc(cc2C(=O)O)NC(=S)NCCCCCC(=O)OCC2OC(O)C(C(C2O)OC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)O)C)C)NC(=O)C)ccc(=[N+](CC)CC)c1)CC
Isomeric SMILES CCN(c1ccc2c(c1)oc1c(c2c2ccc(cc2C(=O)O)NC(=S)NCCCCCC(=O)OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)O)C)C)NC(=O)C)ccc(=[N+](CC)CC)c1)CC
InChI InChI=1S/C54H72N8O15S/c1-8-61(9-2)33-17-20-36-40(26-33)76-41-27-34(62(10-3)11-4)18-21-37(41)45(36)35-19-16-32(25-38(35)52(71)72)59-54(78)56-24-14-12-13-15-44(66)74-28-42-47(67)48(46(53(73)77-42)58-31(7)63)75-30(6)51(70)57-29(5)50(69)60-39(49(55)68)22-23-43(64)65/h16-21,25-27,29-30,39,42,46-48,53,67,73H,8-15,22-24,28H2,1-7H3,(H8,55,56,57,58,60,63,64,65,68,69,70,71,72,78)/p+1/t29-,30+,39+,42+,46+,47+,48+,53+/m0/s1
InChI Key WIKKPYADGXLQLA-FREYQMBCSA-O
Transporters Moving this Compound Across a Lipid Membrane
Transporter EC number Reaction Reference
Peptide transporter 4 1-2
Peptide transporter 3 2