6CJ
Summary
| Name: | N-[8-(cyclohexyloxy)-1-oxo-2-phenyl-1H-pyrido[2,1-b][1,3]benzothiazole-4-carbonyl]-L-tyrosine |
| Formula: | C33 H30 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 582.666 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[8-(cyclohexyloxy)-1-oxo-2-phenyl-1H-pyrido[2,1-b][1,3]benzothiazole-4-carbonyl]-L-tyrosine |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-2-[(8-cyclohexyloxy-1-oxidanylidene-2-phenyl-pyrido[2,1-b][1,3]benzothiazol-4-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(C1CCCCC1)c6ccc5SC=3N(C(=O)C(c2ccccc2)=CC=3C(=O)NC(C(O)=O)Cc4ccc(O)cc4)c5c6 |
| InChI | InChI | 1.03 | InChI=1S/C33H30N2O6S/c36-22-13-11-20(12-14-22)17-27(33(39)40)34-30(37)26-19-25(21-7-3-1-4-8-21)31(38)35-28-18-24(15-16-29(28)42-32(26)35)41-23-9-5-2-6-10-23/h1,3-4,7-8,11-16,18-19,23,27,36H,2,5-6,9-10,17H2,(H,34,37)(H,39,40)/t27-/m0/s1 |
| InChIKey | InChI | 1.03 | PTUWWNGMUPSKDC-MHZLTWQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C2=C3Sc4ccc(OC5CCCCC5)cc4N3C(=O)C(=C2)c6ccccc6 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)C2=C3Sc4ccc(OC5CCCCC5)cc4N3C(=O)C(=C2)c6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)C2=CC(=C3N(C2=O)c4cc(ccc4S3)OC5CCCCC5)C(=O)N[C@@H](Cc6ccc(cc6)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)C2=CC(=C3N(C2=O)c4cc(ccc4S3)OC5CCCCC5)C(=O)NC(Cc6ccc(cc6)O)C(=O)O |
