BX3
Summary
| Name: | (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDINO-2-NAPHTHYL)PROPIONIC ACID |
| Synonyms: | BX5633 |
| Formula: | C27 H30 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 458.552 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]propanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(c2ccc(OC1CCN(C(=[N@H])C)CC1)cc2)Cc4cc3cc(C(=[N@H])N)ccc3cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=N)N1CCC(CC1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(=N)N1CCC(CC1)Oc2ccc(cc2)[CH](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=N)N1CCC(CC1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(=N)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=N)N1CCC(CC1)Oc2ccc(cc2)C(Cc3ccc4ccc(cc4c3)C(=N)N)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H30N4O3/c1-17(28)31-12-10-24(11-13-31)34-23-8-6-20(7-9-23)25(27(32)33)15-18-2-3-19-4-5-21(26(29)30)16-22(19)14-18/h2-9,14,16,24-25,28H,10-13,15H2,1H3,(H3,29,30)(H,32,33)/b28-17+/t25-/m0/s1 |
| InChIKey | InChI | 1.03 | FZLDAJVXFYWRCX-ISAGNRBTSA-N |
