A1C9N
Summary
| Name: | AZI-BB2 |
| Formula: | C52 H85 B N4 O17 |
| Formal charge: | 0 |
| Formula weight: | 1049.059 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3aR,4R,7R,8S,9S,10R,11R,13R,16R,16aR)-8-{[(3xi)-2,6-dideoxy-4-O-({2-[3-(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-7-yl)propanamido]ethyl}carbamoyl)-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl]oxy}-4-ethyl-11-hydroxy-3a,7,9,11,13,15,16-heptamethyl-2,6-dioxotetradecahydro-2H-[1,3]dioxolo[4,5-c][1,6]oxazacyclopentadecin-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-ribo-hexopyranoside |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{S},3~{S},4~{R},6~{R})-6-[[(1~{R},2~{R},5~{R},6~{S},7~{S},8~{R},9~{R},11~{R},14~{R},15~{R})-8-[(2~{S},3~{R},4~{R},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-oxidanyl-4,17-bis(oxidanylidene)-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyl-oxan-3-yl] ~{N}-[2-[3-(1-oxidanyl-3~{H}-2,1-benzoxaborol-7-yl)propanoylamino]ethyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OB1OCc2cccc(CCC(=O)NCCNC(=O)OC3C(C)OC(CC3(C)OC)OC3C(C)C(=O)OC(CC)C4(C)OC(=O)OC4C(C)N(C)CC(C)CC(C)(O)C(OC4OC(C)CC(N(C)C)C4O)C3C)c12 |
| InChI | InChI | 1.06 | InChI=1S/C52H85BN4O17/c1-15-37-52(10)44(73-49(62)74-52)32(6)57(13)26-28(2)24-50(8,63)43(71-47-41(59)36(56(11)12)23-29(3)67-47)30(4)42(31(5)46(60)69-37)70-39-25-51(9,65-14)45(33(7)68-39)72-48(61)55-22-21-54-38(58)20-19-34-17-16-18-35-27-66-53(64)40(34)35/h16-18,28-33,36-37,39,41-45,47,59,63-64H,15,19-27H2,1-14H3,(H,54,58)(H,55,61)/t28-,29-,30+,31-,32-,33+,36-,37-,39+,41-,42+,43-,44-,45+,47+,50-,51-,52-/m1/s1 |
| InChIKey | InChI | 1.06 | IWVXIFHFFPYMEG-JOHCKVAGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)CCc3cccc4COB(O)c34)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H]([C@H]5O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]6OC(=O)O[C@]16C |
| SMILES | CACTVS | 3.385 | CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](OC(=O)NCCNC(=O)CCc3cccc4COB(O)c34)[CH](C)O2)[CH](C)[CH](O[CH]5O[CH](C)C[CH]([CH]5O)N(C)C)[C](C)(O)C[CH](C)CN(C)[CH](C)[CH]6OC(=O)O[C]16C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | B1(c2c(cccc2CCC(=O)NCCNC(=O)O[C@H]3[C@@H](O[C@H](C[C@@]3(C)OC)O[C@H]4[C@@H]([C@H]([C@](C[C@H](CN([C@@H]([C@@H]5[C@@]([C@H](OC(=O)[C@@H]4C)CC)(OC(=O)O5)C)C)C)C)(C)O)O[C@H]6[C@@H]([C@@H](C[C@H](O6)C)N(C)C)O)C)C)CO1)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | B1(c2c(cccc2CCC(=O)NCCNC(=O)OC3C(OC(CC3(C)OC)OC4C(C(C(CC(CN(C(C5C(C(OC(=O)C4C)CC)(OC(=O)O5)C)C)C)C)(C)O)OC6C(C(CC(O6)C)N(C)C)O)C)C)CO1)O |
