NCG
Summary
| Name: | [(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)-10-(2-METHYLAMINO-5-METHYL-2,6-DIDEOXYGALACTOPYRANOSYL-OXY)-(R)-11-(2-HYDROXY-5-METHYL-7-METHOXY-1-NAPHTHOYL-OXY)-(R)-12-S-GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE |
| Synonyms: | NCSI-GLU NEOCARZINOSTATIN-GLUTATHIONE CHROMOPHORE |
| Formula: | C45 H52 N4 O18 S |
| Formal charge: | 0 |
| Formula weight: | 968.975 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | D-gamma-glutamyl-S-{(1S,2S,3R,7R)-3-{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-7-hydroxy-2-{[(2-hydroxy-7-methoxy-5-methylnaphthalen-1-yl)carbonyl]oxy}-7-[(4R)-2-oxo-1,3-dioxolan-4-yl]-1,2,3,7-tetrahydro-s-indacen-1-yl}-L-cysteinylglycine |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(1S,2S,3R,7R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-methylamino-oxan-2-yl]oxy-7-hydroxy-2-(2-hydroxy-7-methoxy-5-methyl-naphthalen-1-yl)carbonyloxy-7-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3-dihydro-1H-s-indacen-1-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)CSC7c3cc1c(C=CC1(O)C2OC(=O)OC2)cc3C(OC4OC(C(O)C(O)C4NC)C)C7OC(=O)c6c5cc(OC)cc(c5ccc6O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)c5cc6c(C=C[C@]6(O)[C@H]7COC(=O)O7)cc25 |
| SMILES | CACTVS | 3.341 | CN[CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)[CH](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)c5cc6c(C=C[C]6(O)[CH]7COC(=O)O7)cc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(cc2c1ccc(c2C(=O)O[C@H]3[C@@H](c4cc5c(cc4[C@@H]3SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)[C@](C=C5)([C@H]6COC(=O)O6)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)NC)O)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(cc2c1ccc(c2C(=O)OC3C(c4cc5c(cc4C3SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(C=C5)(C6COC(=O)O6)O)OC7C(C(C(C(O7)C)O)O)NC)O)OC |
| InChI | InChI | 1.03 | InChI=1S/C45H52N4O18S/c1-18-11-21(62-4)13-23-22(18)5-7-29(50)33(23)42(59)66-38-37(67-43-34(47-3)36(55)35(54)19(2)64-43)24-12-20-9-10-45(61,30-16-63-44(60)65-30)26(20)14-25(24)39(38)68-17-28(40(56)48-15-32(52)53)49-31(51)8-6-27(46)41(57)58/h5,7,9-14,19,27-28,30,34-39,43,47,50,54-55,61H,6,8,15-17,46H2,1-4H3,(H,48,56)(H,49,51)(H,52,53)(H,57,58)/t19-,27-,28+,30-,34-,35+,36-,37-,38+,39+,43-,45-/m1/s1 |
| InChIKey | InChI | 1.03 | HZICOJKOTQKXNL-RKDHACFISA-N |
