NWF
Summary
| Name: | 5-chloranyl-~{N}-[[(9~{S},15~{R})-8,14,17-tris(oxidanylidene)-3,20-dithia-7,13,16-triazatetracyclo[20.2.2.1^{5,7}.1^{9,13}]octacosa-1(25),22(26),23-trien-15-yl]methyl]thiophene-2-carboxamide |
| Formula: | C29 H35 Cl N4 O4 S3 |
| Formal charge: | 0 |
| Formula weight: | 635.261 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 5-chloranyl-~{N}-[[(9~{S},15~{R})-8,14,17-tris(oxidanylidene)-3,20-dithia-7,13,16-triazatetracyclo[20.2.2.1^{5,7}.1^{9,13}]octacosa-1(25),22(26),23-trien-15-yl]methyl]thiophene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H35ClN4O4S3/c30-25-8-7-24(41-25)27(36)31-12-23-29(38)33-10-1-2-22(15-33)28(37)34-13-21(14-34)18-40-17-20-5-3-19(4-6-20)16-39-11-9-26(35)32-23/h3-8,21-23H,1-2,9-18H2,(H,31,36)(H,32,35)/t22-,23+/m0/s1 |
| InChIKey | InChI | 1.06 | DMWNMQDHKVVIKK-XZOQPEGZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1sc(cc1)C(=O)NC[C@H]2NC(=O)CCSCc3ccc(CSCC4CN(C4)C(=O)[C@H]5CCC[N@@](C5)C2=O)cc3 |
| SMILES | CACTVS | 3.385 | Clc1sc(cc1)C(=O)NC[CH]2NC(=O)CCSCc3ccc(CSCC4CN(C4)C(=O)[CH]5CCC[N](C5)C2=O)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2ccc1CSCCC(=O)N[C@@H](C(=O)N3CCC[C@@H](C3)C(=O)N4CC(C4)CSC2)CNC(=O)c5ccc(s5)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2ccc1CSCCC(=O)NC(C(=O)N3CCCC(C3)C(=O)N4CC(C4)CSC2)CNC(=O)c5ccc(s5)Cl |
