88V
Summary
| Name: | (4-{2-[({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}CARBAMOYL)AMINO]ETHYL}BENZYL)PROPANEDIOIC ACID |
| Formula: | C24 H26 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 498.551 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4-{2-[({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]ethyl}benzyl)propanedioic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethyl]phenyl]methyl]propanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(C(=O)O)Cc1ccc(cc1)CCNC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C |
| InChI | InChI | 1.03 | InChI=1S/C24H26N4O6S/c1-14-27-19-7-6-17(13-20(19)35-14)28-21(29)9-11-26-24(34)25-10-8-15-2-4-16(5-3-15)12-18(22(30)31)23(32)33/h2-7,13,18H,8-12H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,25,26,34) |
| InChIKey | InChI | 1.03 | GADNEHRFYQNKCC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2cc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1 |
| SMILES | CACTVS | 3.385 | Cc1sc2cc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCc3ccc(cc3)CC(C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCc3ccc(cc3)CC(C(=O)O)C(=O)O |
