| PDB CCD ID: | O20 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C36 H46 Cl N3 O3 |
| InChI: | InChI=1S/C36H46ClN3O3/c1-23-9-8-10-30(37)29(23)22-39-16-13-25-19-26(11-12-27(25)21-39)28-20-38-24(2)31(33(34(41)42)43-35(3,4)5)32(28)40-17-14-36(6,7)15-18-40/h8-12,19-20,33H,13-18,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1 |
| InChIKey: | KETKYQCQNXUIQX-XIFFEERXSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | Cc1cccc(c1CN2CCc3cc(ccc3C2)c4cnc(c(c4N5CCC(CC5)(C)C)C(C(=O)O)OC(C)(C)C)C)Cl | | CACTVS 3.385 | Cc1cccc(Cl)c1CN2CCc3cc(ccc3C2)c4cnc(C)c([CH](OC(C)(C)C)C(O)=O)c4N5CCC(C)(C)CC5 | | CACTVS 3.385 | Cc1cccc(Cl)c1CN2CCc3cc(ccc3C2)c4cnc(C)c([C@H](OC(C)(C)C)C(O)=O)c4N5CCC(C)(C)CC5 | | OpenEye OEToolkits 2.0.7 | Cc1cccc(c1CN2CCc3cc(ccc3C2)c4cnc(c(c4N5CCC(CC5)(C)C)[C@@H](C(=O)O)OC(C)(C)C)C)Cl | | ACDLabs 12.01 | O=C(O)C(OC(C)(C)C)c1c(N2CCC(C)(C)CC2)c(cnc1C)c1ccc2CN(CCc2c1)Cc1c(C)cccc1Cl |
|
| Name: | (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid |
| ChEMBL: | CHEMBL5177043 |
