MS1
Summary
| Name: | 2-[4-((2-AMINO-4-OXO-3,4-DIHYDRO-PYRIDO[3,2-D]PYRIMIDIN-6-YLMETHYL)-{3-[5-CARBAMOYL-3-(3,4- DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-3H-IMIDAZOL-4-YL]-ACRYLOYL}-AMINO)-BENZOYLAMINO]- PENTANEDIOIC ACID |
| Synonyms: | BETA-DADF MSA; MULTISUBSTRATE ADDUCT INHIBITOR |
| Formula: | C32 H34 N9 O15 P |
| Formal charge: | 0 |
| Formula weight: | 815.637 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{[4-([(2-amino-4-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]{(2E)-3-[4-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-yl]prop-2-enoyl}amino)phenyl]carbonyl}-L-glutamic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[4-[[(E)-3-[5-aminocarbonyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoyl]-[(2-amino-4-oxo-3H-pyrido[5,6-d]pyrimidin-6-yl)methyl]amino]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)c1ccc(cc1)N(C(=O)\C=C\c2c(ncn2C3OC(C(O)C3O)COP(=O)(O)O)C(=O)N)Cc5nc4c(N=C(N)NC4=O)cc5)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1/C=C/C(=O)N(Cc3ccc4N=C(N)NC(=O)c4n3)c5ccc(cc5)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1C=CC(=O)N(Cc3ccc4N=C(N)NC(=O)c4n3)c5ccc(cc5)C(=O)N[CH](CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(Cc2ccc3c(n2)C(=O)NC(=N3)N)C(=O)\C=C\c4c(ncn4[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(Cc2ccc3c(n2)C(=O)NC(=N3)N)C(=O)C=Cc4c(ncn4C5C(C(C(O5)COP(=O)(O)O)O)O)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/b9-8+/t18-,20+,25+,26+,30+/m0/s1 |
| InChIKey | InChI | 1.03 | XRZABKCMPVBQFX-UGTLBTQMSA-N |
