9P0
Summary
| Name: | 4-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid |
| Formula: | C30 H34 N4 O8 S |
| Formal charge: | 0 |
| Formula weight: | 610.678 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(5~{S},8~{R})-5-(dimethylcarbamoyl)-8-[[(2~{S})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H34N4O8S/c1-17(35)34-13-5-8-25(34)27(37)31-23-14-42-30(41)21-7-4-6-20(18-9-11-19(12-10-18)29(39)40)22(21)15-43-16-24(32-26(23)36)28(38)33(2)3/h4,6-7,9-12,23-25H,5,8,13-16H2,1-3H3,(H,31,37)(H,32,36)(H,39,40)/t23-,24-,25+/m1/s1 |
| InChIKey | InChI | 1.06 | RNGXYARCEQWNBD-SDHSZQHLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)[C@H]1CSCc2c(cccc2c3ccc(cc3)C(O)=O)C(=O)OC[C@@H](NC(=O)[C@@H]4CCCN4C(C)=O)C(=O)N1 |
| SMILES | CACTVS | 3.385 | CN(C)C(=O)[CH]1CSCc2c(cccc2c3ccc(cc3)C(O)=O)C(=O)OC[CH](NC(=O)[CH]4CCCN4C(C)=O)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3cccc(c3CSC[C@@H](NC2=O)C(=O)N(C)C)c4ccc(cc4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCCC1C(=O)NC2COC(=O)c3cccc(c3CSCC(NC2=O)C(=O)N(C)C)c4ccc(cc4)C(=O)O |
