XZM
Summary
| Name: | N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide |
| Formula: | C42 H40 F3 N7 O7 S5 |
| Formal charge: | 0 |
| Formula weight: | 972.13 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1(Cc2c(CC1)cccc2C(=O)Nc4nc3c(cccc3)s4)c8scc(C(NS(c5cc(S(=O)(C(F)(F)F)=O)c(cc5)NC(CCN6CCOCC6)CSc7ccccc7)(=O)=O)=O)n8 |
| InChI | InChI | 1.03 | InChI=1S/C42H40F3N7O7S5/c43-42(44,45)63(55,56)37-23-30(13-14-34(37)46-28(16-17-51-19-21-59-22-20-51)25-60-29-8-2-1-3-9-29)64(57,58)50-39(54)35-26-61-41(48-35)52-18-15-27-7-6-10-31(32(27)24-52)38(53)49-40-47-33-11-4-5-12-36(33)62-40/h1-14,23,26,28,46H,15-22,24-25H2,(H,50,54)(H,47,49,53)/t28-/m1/s1 |
| InChIKey | InChI | 1.03 | GSXZYBFDAFXVFZ-MUUNZHRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)[S](=O)(=O)c1cc(ccc1N[C@H](CCN2CCOCC2)CSc3ccccc3)[S](=O)(=O)NC(=O)c4csc(n4)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5 |
| SMILES | CACTVS | 3.385 | FC(F)(F)[S](=O)(=O)c1cc(ccc1N[CH](CCN2CCOCC2)CSc3ccccc3)[S](=O)(=O)NC(=O)c4csc(n4)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)SC[C@@H](CCN2CCOCC2)Nc3ccc(cc3S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c4csc(n4)N5CCc6cccc(c6C5)C(=O)Nc7nc8ccccc8s7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)SCC(CCN2CCOCC2)Nc3ccc(cc3S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c4csc(n4)N5CCc6cccc(c6C5)C(=O)Nc7nc8ccccc8s7 |
