88N
Summary
| Name: | {4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID |
| Formula: | C25 H27 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 497.563 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {4-[4-({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}amino)-4-oxobutyl]benzyl}propanedioic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[[4-[4-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]amino]-4-oxidanylidene-butyl]phenyl]methyl]propanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(C(=O)O)Cc1ccc(cc1)CCCC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C |
| InChI | InChI | 1.03 | InChI=1S/C25H27N3O6S/c1-15-27-20-10-9-18(14-21(20)35-15)28-23(30)11-12-26-22(29)4-2-3-16-5-7-17(8-6-16)13-19(24(31)32)25(33)34/h5-10,14,19H,2-4,11-13H2,1H3,(H,26,29)(H,28,30)(H,31,32)(H,33,34) |
| InChIKey | InChI | 1.03 | SGFJAJFBGVAOFW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1 |
| SMILES | CACTVS | 3.385 | Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)CCCc3ccc(cc3)CC(C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)CCCc3ccc(cc3)CC(C(=O)O)C(=O)O |
