D17
Summary
| Name: | N-({3-[({4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-L-glutamic acid |
| Formula: | C23 H21 N3 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 499.559 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-({3-[({4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-L-glutamic acid |
| OpenEye OEToolkits | 1.6.1 | (2S)-2-[[3-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C(\SC(=S)N1)=C\c3ccc(NCc2cc(C(=O)NC(C(=O)O)CCC(=O)O)ccc2)cc3 |
| SMILES_CANONICAL | CACTVS | 3.352 | OC(=O)CC[C@H](NC(=O)c1cccc(CNc2ccc(cc2)\C=C3/SC(=S)NC3=O)c1)C(O)=O |
| SMILES | CACTVS | 3.352 | OC(=O)CC[CH](NC(=O)c1cccc(CNc2ccc(cc2)C=C3SC(=S)NC3=O)c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1cc(cc(c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2ccc(cc2)\C=C/3\C(=O)NC(=S)S3 |
| SMILES | OpenEye OEToolkits | 1.6.1 | c1cc(cc(c1)C(=O)NC(CCC(=O)O)C(=O)O)CNc2ccc(cc2)C=C3C(=O)NC(=S)S3 |
| InChI | InChI | 1.03 | InChI=1S/C23H21N3O6S2/c27-19(28)9-8-17(22(31)32)25-20(29)15-3-1-2-14(10-15)12-24-16-6-4-13(5-7-16)11-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/b18-11-/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | ISIOCNFLEMFKTN-PBXDPIQXSA-N |
