BX3
(+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDINO-2-NAPHTHYL)PROPIONIC ACID
| Created: | 1999-07-08 |
| Last modified: | 2020-06-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 64 |
| Chiral Atom Count | 1 |
| Bond Count | 67 |
| Aromatic Bond Count | 17 |
Chemical Component Summary | |
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| Name | (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDINO-2-NAPHTHYL)PROPIONIC ACID |
| Synonyms | BX5633 |
| Systematic Name (OpenEye OEToolkits) | (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid |
| Formula | C27 H30 N4 O3 |
| Molecular Weight | 458.552 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| 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 | CACTVS | 3.341 | CC(=N)N1CCC(CC1)Oc2ccc(cc2)[CH](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 |
| Canonical SMILES | CACTVS | 3.341 | CC(=N)N1CCC(CC1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | CC(=N)N1CCC(CC1)Oc2ccc(cc2)[C@H](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 |
