ochratoxin A   Click here for help

GtoPdb Ligand ID: 4672

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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 112.93
Molecular weight 403.08
XLogP 4.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)NC(C(=O)O)Cc1ccccc1
Isomeric SMILES C[C@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1
InChI InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
InChI Key RWQKHEORZBHNRI-BMIGLBTASA-N
References
1. Cha SH, Sekine T, Kusuhara H, Yu E, Kim JY, Kim DK, Sugiyama Y, Kanai Y, Endou H. (2000)
Molecular cloning and characterization of multispecific organic anion transporter 4 expressed in the placenta.
J Biol Chem, 275 (6): 4507-12. [PMID:10660625]
2. Kusuhara H, Sekine T, Utsunomiya-Tate N, Tsuda M, Kojima R, Cha SH, Sugiyama Y, Kanai Y, Endou H. (1999)
Molecular cloning and characterization of a new multispecific organic anion transporter from rat brain.
J Biol Chem, 274 (19): 13675-80. [PMID:10224140]
3. Youngblood GL, Sweet DH. (2004)
Identification and functional assessment of the novel murine organic anion transporter Oat5 (Slc22a19) expressed in kidney.
Am J Physiol Renal Physiol, 287 (2): F236-44. [PMID:15068970]