| PDB CCD ID: | KEH |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C18 H17 I N2 O4 |
| InChI: | InChI=1S/C18H17IN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1 |
| InChIKey: | NQIPTQNZLHTHOS-GJZGRUSLSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(c(c3)I)O)O | | OpenEye OEToolkits 2.0.7 | c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)I)O)O | | CACTVS 3.385 | Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(I)c3)NC2=O)cc1 | | CACTVS 3.385 | Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC2=O)cc1 |
|
| Name: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-iodanyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione |
| ChEMBL: | CHEMBL4471315 |
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