A1JB1
Summary
| Name: | 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)amino]naphthalen-1-yl]amino]ethanoic acid |
| Formula: | C28 H26 N6 O8 S2 |
| Formal charge: | 0 |
| Formula weight: | 638.671 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)amino]naphthalen-1-yl]amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H26N6O8S2/c1-41-19-7-11-21(12-8-19)43(37,38)33(17-27-29-31-32-30-27)25-15-16-26(24-6-4-3-5-23(24)25)34(18-28(35)36)44(39,40)22-13-9-20(42-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,35,36)(H,29,30,31,32) |
| InChIKey | InChI | 1.06 | PKLJOBSFVPZDAS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ccc(N(Cc3[nH]nnn3)[S](=O)(=O)c4ccc(OC)cc4)c5ccccc25 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ccc(N(Cc3[nH]nnn3)[S](=O)(=O)c4ccc(OC)cc4)c5ccccc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)S(=O)(=O)N(Cc2[nH]nnn2)c3ccc(c4c3cccc4)N(CC(=O)O)S(=O)(=O)c5ccc(cc5)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)S(=O)(=O)N(Cc2[nH]nnn2)c3ccc(c4c3cccc4)N(CC(=O)O)S(=O)(=O)c5ccc(cc5)OC |
