IXP
(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate
| Created: | 2014-02-19 |
| Last modified: | 2015-04-08 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 116 |
| Chiral Atom Count | 4 |
| Bond Count | 123 |
| Aromatic Bond Count | 28 |
Chemical Component Summary | |
|---|---|
| Name | (5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate |
| Systematic Name (OpenEye OEToolkits) | [(5S,5aS,8aS,9S)-8-oxidanylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[4-[2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]ethanoylamino]butylamino]-4-oxidanylidene-butanoate |
| Formula | C49 H50 Cl N3 O13 |
| Molecular Weight | 924.387 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)NCCCCNC(=O)CCC(=O)OC8c5c(cc4OCOc4c5)C(c6cc(OC)c(OC)c(OC)c6)C7C(=O)OCC78 |
| SMILES | CACTVS | 3.385 | COc1ccc2n(c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)O[CH]3[CH]4COC(=O)[CH]4[CH](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)c2c1)C(=O)c8ccc(Cl)cc8 |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCCCNC(=O)CCC(=O)OC4c5cc6c(cc5C(C7C4COC7=O)c8cc(c(c(c8)OC)OC)OC)OCO6 |
| Canonical SMILES | CACTVS | 3.385 | COc1ccc2n(c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)c2c1)C(=O)c8ccc(Cl)cc8 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCCCNC(=O)CCC(=O)O[C@@H]4c5cc6c(cc5[C@@H]([C@H]7[C@H]4COC7=O)c8cc(c(c(c8)OC)OC)OC)OCO6 |
| InChI | InChI | 1.03 | InChI=1S/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/m1/s1 |
| InChIKey | InChI | 1.03 | VWODTBOQFNUCFF-XNSMRCHSSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 46880558 |
| ChEMBL | CHEMBL1076638 |
