684
Summary
| Name: | 4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid |
| Synonyms: | PT684 |
| Formula: | C25 H23 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 469.495 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid |
| OpenEye OEToolkits | 1.7.2 | 4-[11-[[2,4-bis(azanyl)pteridin-6-yl]methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCCOc3cc2C=Cc1c(cccc1)N(c2cc3)Cc4nc5c(nc4)nc(nc5N)N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1nc(N)c2nc(CN3c4ccccc4C=Cc5cc(OCCCC(O)=O)ccc35)cnc2n1 |
| SMILES | CACTVS | 3.370 | Nc1nc(N)c2nc(CN3c4ccccc4C=Cc5cc(OCCCC(O)=O)ccc35)cnc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc2c(c1)C=Cc3cc(ccc3N2Cc4cnc5c(n4)c(nc(n5)N)N)OCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc2c(c1)C=Cc3cc(ccc3N2Cc4cnc5c(n4)c(nc(n5)N)N)OCCCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31) |
| InChIKey | InChI | 1.03 | ORMJWSHZQMNLEH-UHFFFAOYSA-N |
