| PDB CCD ID: | 1KD |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C27 H36 N4 O5 S |
| InChI: | InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1 |
| InChIKey: | UMUPQWIGCOZEOY-JOCHJYFZSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)[S](C)(=O)=O | | CACTVS 3.385 | CC(C)(N)C(=O)N[CH](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)[S](C)(=O)=O | | ACDLabs 12.01 | CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(c1ccccc12)S(C)(=O)=O | | OpenEye OEToolkits 2.0.7 | CC(C)(C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4c3cccc4)S(=O)(=O)C)N | | OpenEye OEToolkits 2.0.7 | CC(C)(C(=O)NC(COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4c3cccc4)S(=O)(=O)C)N |
|
| Name: | 1-(methanesulfonyl)-1'-(2-methyl-L-alanyl-O-benzyl-D-seryl)-1,2-dihydrospiro[indole-3,4'-piperidine] |
| ChEMBL: | CHEMBL13817 |
| DrugBank: | DB18214 |
| ZINC: | ZINC000001543181 |
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