| PDB CCD ID: | A1I1J |
| Number of entries in BioLiP: | 4 |
| Chemical formula: | C37 H37 N5 O6 S |
| InChI: | InChI=1S/C37H37N5O6S/c1-41-21-24(18-30(41)36(45)39-26-11-12-33-23(17-26)13-16-49-33)22-7-9-25(10-8-22)38-34(43)6-4-15-48-32-20-28-27(19-31(32)47-2)37(46)42-14-3-5-29(42)35(44)40-28/h7-13,16-21,29,35,40,44H,3-6,14-15H2,1-2H3,(H,38,43)(H,39,45) |
| InChIKey: | IYXKDRXBSVLURX-UHFFFAOYSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | Cn1cc(cc1C(=O)Nc2ccc3c(c2)ccs3)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7[C@@H](N6)O | | CACTVS 3.385 | COc1cc2C(=O)N3CCC[CH]3[CH](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc7sccc7c6 | | CACTVS 3.385 | COc1cc2C(=O)N3CCC[C@H]3[C@H](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc7sccc7c6 | | OpenEye OEToolkits 2.0.7 | Cn1cc(cc1C(=O)Nc2ccc3c(c2)ccs3)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCCC7C(N6)O |
|
| Name: | 4-[4-[4-[[(6~{S},6~{a}~{S})-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6~{a},7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-~{N}-(1-benzothiophen-5-yl)-1-methyl-pyrrole-2-carboxamide |
