EJI
methyl 4-[(2~{S},3~{R})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate
Created: | 2023-07-18 |
Last modified: | 2024-09-27 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 53 |
Chiral Atom Count | 2 |
Bond Count | 56 |
Aromatic Bond Count | 12 |
Chemical Component Summary | |
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Name | methyl 4-[(2~{S},3~{R})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate |
Systematic Name (OpenEye OEToolkits) | methyl 4-[(2~{S},3~{R})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate |
Formula | C23 H23 F N2 O4 |
Molecular Weight | 410.438 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | COC(=O)c1ccc(cc1)[CH]2[CH](C(=O)N2C3CCN(CC3)C=O)c4ccc(F)cc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)c1ccc(cc1)C2C(C(=O)N2C3CCN(CC3)C=O)c4ccc(cc4)F |
Canonical SMILES | CACTVS | 3.385 | COC(=O)c1ccc(cc1)[C@@H]2[C@H](C(=O)N2C3CCN(CC3)C=O)c4ccc(F)cc4 |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)c1ccc(cc1)[C@@H]2[C@H](C(=O)N2C3CCN(CC3)C=O)c4ccc(cc4)F |
InChI | InChI | 1.06 | InChI=1S/C23H23FN2O4/c1-30-23(29)17-4-2-16(3-5-17)21-20(15-6-8-18(24)9-7-15)22(28)26(21)19-10-12-25(14-27)13-11-19/h2-9,14,19-21H,10-13H2,1H3/t20-,21+/m1/s1 |
InChIKey | InChI | 1.06 | WIVVLBDUDQXNLC-RTWAWAEBSA-N |