7RQ
Summary
| Name: | N-[6-[[9-(dimethylamino)-12H-benzo[a]phenoxazin-5-yl]amino]hexyl]-4-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[oxidanyl(oxidanylidene)-$l^4-azanyl]benzamide |
| Formula: | C38 H39 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 677.746 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[6-[[9-(dimethylamino)-12~{H}-benzo[a]phenoxazin-5-yl]amino]hexyl]-3-nitro-4-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C38H39N5O7/c1-42(2)24-15-17-28-33(21-24)50-34-22-29(25-10-5-6-11-26(25)36(34)41-28)39-18-7-3-4-8-19-40-38(47)23-14-16-27(30(20-23)43(48)49)37(46)35-31(44)12-9-13-32(35)45/h5-6,10-11,14-17,20-22,39,41,44H,3-4,7-9,12-13,18-19H2,1-2H3,(H,40,47) |
| InChIKey | InChI | 1.03 | JKNRGQRJDMEUPO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1ccc2Nc3c(Oc2c1)cc(NCCCCCCNC(=O)c4ccc(C(=O)C5=C(O)CCCC5=O)c(c4)[N+]([O-])=O)c6ccccc36 |
| SMILES | CACTVS | 3.385 | CN(C)c1ccc2Nc3c(Oc2c1)cc(NCCCCCCNC(=O)c4ccc(C(=O)C5=C(O)CCCC5=O)c(c4)[N+]([O-])=O)c6ccccc36 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc2c(c1)Oc3cc(c4ccccc4c3N2)NCCCCCCNC(=O)c5ccc(c(c5)[N+](=O)[O-])C(=O)C6=C(CCCC6=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc2c(c1)Oc3cc(c4ccccc4c3N2)NCCCCCCNC(=O)c5ccc(c(c5)[N+](=O)[O-])C(=O)C6=C(CCCC6=O)O |
