QO1
Summary
| Name: | 4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenyl beta-D-glucopyranosiduronic acid |
| Formula: | C34 H35 F N2 O11 S |
| Formal charge: | 0 |
| Formula weight: | 698.712 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenyl beta-D-glucopyranosiduronic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[4-[(2~{S})-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-1-[4-[3-(methylsulfonylamino)prop-1-ynyl]phenyl]-4-oxidanylidene-azetidin-2-yl]phenoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccc(cc1)C(CCC4C(c2ccc(cc2)OC3C(C(C(C(C(=O)O)O3)O)O)O)N(C4=O)c5ccc(cc5)C#CCNS(C)(=O)=O)O)F |
| InChI | InChI | 1.03 | InChI=1S/C34H35FN2O11S/c1-49(45,46)36-18-2-3-19-4-12-23(13-5-19)37-27(25(32(37)42)16-17-26(38)20-6-10-22(35)11-7-20)21-8-14-24(15-9-21)47-34-30(41)28(39)29(40)31(48-34)33(43)44/h4-15,25-31,34,36,38-41H,16-18H2,1H3,(H,43,44)/t25-,26+,27-,28+,29+,30-,31+,34-/m1/s1 |
| InChIKey | InChI | 1.03 | DWURZHBEXYXPMW-WHTAKPIKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)NCC#Cc1ccc(cc1)N2[C@@H]([C@@H](CC[C@H](O)c3ccc(F)cc3)C2=O)c4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)cc4 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)NCC#Cc1ccc(cc1)N2[CH]([CH](CC[CH](O)c3ccc(F)cc3)C2=O)c4ccc(O[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)NCC#Cc1ccc(cc1)N2[C@@H](C(C2=O)CC[C@@H](c3ccc(cc3)F)O)c4ccc(cc4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)NCC#Cc1ccc(cc1)N2C(C(C2=O)CCC(c3ccc(cc3)F)O)c4ccc(cc4)OC5C(C(C(C(O5)C(=O)O)O)O)O |
