GBX
Summary
| Name: | 2-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOYL)-2-(9-HYDROXY-7,8-DIOXO-7,8,9,10-TETRAHYDRO-BENZO[DEF]CHRYSEN-10-YLSULFANYL)-ETHYLCARBAMOYL]-BUTYRIC ACID |
| Synonyms: | GLUTATHIONE CONJUGATE OF (+)-ANTI-BPDE |
| Formula: | C30 H27 N3 O9 S |
| Formal charge: | 0 |
| Formula weight: | 605.615 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | L-gamma-glutamyl-S-[(9S,10S)-9-hydroxy-7,8-dioxo-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]-L-cysteinylglycine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(9S,10S)-9-hydroxy-7,8-dioxo-9,10-dihydrobenzo[a]pyren-10-yl]sulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC3c2c1ccc5c4c1c(cc2C(=O)C(=O)C3O)ccc4ccc5 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H](O)C(=O)C(=O)c2cc3ccc4cccc5ccc(c12)c3c45)C(=O)NCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](CCC(=O)N[CH](CS[CH]1[CH](O)C(=O)C(=O)c2cc3ccc4cccc5ccc(c12)c3c45)C(=O)NCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2ccc3cc4c(c5c3c2c(c1)cc5)[C@@H]([C@H](C(=O)C4=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C(C(C(=O)C4=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C30H27N3O9S/c31-18(30(41)42)8-9-20(34)33-19(29(40)32-11-21(35)36)12-43-28-24-16-7-6-14-3-1-2-13-4-5-15(23(16)22(13)14)10-17(24)25(37)26(38)27(28)39/h1-7,10,18-19,27-28,39H,8-9,11-12,31H2,(H,32,40)(H,33,34)(H,35,36)(H,41,42)/t18-,19-,27-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | DUWOHLGCRJLRRU-HVYZTVOGSA-N |
