A1CK5
Summary
| Name: | L-gamma-glutamyl-S-{6-chloro-5-[(3,5-dimethylphenoxy)carbonyl]-3-fluoropyridin-2-yl}-L-cysteinylglycine |
| Formula: | C24 H26 Cl F N4 O8 S |
| Formal charge: | 0 |
| Formula weight: | 585.002 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | L-gamma-glutamyl-S-{6-chloro-5-[(3,5-dimethylphenoxy)carbonyl]-3-fluoropyridin-2-yl}-L-cysteinylglycine |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-azanyl-5-[[(2~{R})-3-[6-chloranyl-5-(3,5-dimethylphenoxy)carbonyl-3-fluoranyl-pyridin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1nc(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c(F)cc1C(=O)Oc1cc(C)cc(C)c1 |
| InChI | InChI | 1.06 | InChI=1S/C24H26ClFN4O8S/c1-11-5-12(2)7-13(6-11)38-24(37)14-8-15(26)22(30-20(14)25)39-10-17(21(34)28-9-19(32)33)29-18(31)4-3-16(27)23(35)36/h5-8,16-17H,3-4,9-10,27H2,1-2H3,(H,28,34)(H,29,31)(H,32,33)(H,35,36)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | QIYLQVBXFUXWOQ-IRXDYDNUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)cc(OC(=O)c2cc(F)c(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)nc2Cl)c1 |
| SMILES | CACTVS | 3.385 | Cc1cc(C)cc(OC(=O)c2cc(F)c(SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)nc2Cl)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(cc(c1)OC(=O)c2cc(c(nc2Cl)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)F)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(cc(c1)OC(=O)c2cc(c(nc2Cl)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)F)C |
