J6B
Summary
Name: | ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide |
Formula: | C27 H37 F N6 O4 S |
Formal charge: | 0 |
Formula weight: | 560.684 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C27H37FN6O4S/c1-15(2)10-20(26(37)34-12-19(29)24-23(34)22(35)13-38-24)30-25(36)16-4-5-17(18(28)11-16)21-14-39-27(31-21)33-8-6-32(3)7-9-33/h4-5,11,14-15,19-20,22-24,35H,6-10,12-13,29H2,1-3H3,(H,30,36)/t19-,20+,22+,23-,24-/m1/s1 |
InChIKey | InChI | 1.03 | ZHJAUJFKEWMTLB-WPMOPGCQSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)c1ccc(c(F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[C@@H](N)[C@H]5OC[C@H](O)[C@@H]45 |
SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)c1ccc(c(F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[CH](N)[CH]5OC[CH](O)[CH]45 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H]2[C@H]1[C@H](CO2)O)N)NC(=O)c3ccc(c(c3)F)c4csc(n4)N5CCN(CC5)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)N)NC(=O)c3ccc(c(c3)F)c4csc(n4)N5CCN(CC5)C |