Structure of PDB 2is0 Chain A Binding Site BS01 |
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| Ligand ID | I03 |
| InChI | InChI=1S/C28H32FN3O6S/c1-19(21-9-11-24(29)12-10-21)31-26(34)22-13-23(15-25(14-22)32(2)39(3,36)37)27(35)38-18-28(30,17-33)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18,30H2,1-3H3,(H,31,34)/t19-,28+/m1/s1 |
| InChIKey | JVYHUOIVVLDSHT-GDJIYFAZSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | C[C@@H](NC(=O)c1cc(cc(c1)C(=O)OC[C@@](N)(CO)Cc2ccccc2)N(C)[S](C)(=O)=O)c3ccc(F)cc3 | | CACTVS 3.341 | C[CH](NC(=O)c1cc(cc(c1)C(=O)OC[C](N)(CO)Cc2ccccc2)N(C)[S](C)(=O)=O)c3ccc(F)cc3 | | ACDLabs 10.04 | O=S(=O)(N(c1cc(cc(c1)C(=O)OCC(N)(Cc2ccccc2)CO)C(=O)NC(c3ccc(F)cc3)C)C)C | | OpenEye OEToolkits 1.5.0 | CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)OCC(Cc3ccccc3)(CO)N | | OpenEye OEToolkits 1.5.0 | C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)OC[C@](Cc3ccccc3)(CO)N |
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| Formula | C28 H32 F N3 O6 S |
| Name | (2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZOATE;
N-[1-BENZYL-2-HYDROXY-1-(HYDROXYMETHYL)ETHYL]-N'-{[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[N-METHYL-N-(METHYLSULFONYL)AMINO]}I SOPHTHALIMIDE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000014960435
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| PDB chain | 2is0 Chain A Residue 386
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