IPX
4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]butanoic acid
| Created: | 2010-04-13 |
| Last modified: | 2011-06-04 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 49 |
| Chiral Atom Count | 2 |
| Bond Count | 52 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | 4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]butanoic acid |
| Systematic Name (OpenEye OEToolkits) | 4-[(1R,2R)-2-[(5-fluoro-1H-indol-2-yl)carbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoic acid |
| Formula | C22 H21 F N2 O3 |
| Molecular Weight | 380.412 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCCC4c1ccccc1CC4NC(=O)c3cc2cc(F)ccc2n3 |
| SMILES | CACTVS | 3.370 | OC(=O)CCC[CH]1[CH](Cc2ccccc12)NC(=O)c3[nH]c4ccc(F)cc4c3 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)CC(C2CCCC(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)F |
| Canonical SMILES | CACTVS | 3.370 | OC(=O)CCC[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4ccc(F)cc4c3 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)C[C@H]([C@@H]2CCCC(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)F |
| InChI | InChI | 1.03 | InChI=1S/C22H21FN2O3/c23-15-8-9-18-14(10-15)12-20(24-18)22(28)25-19-11-13-4-1-2-5-16(13)17(19)6-3-7-21(26)27/h1-2,4-5,8-10,12,17,19,24H,3,6-7,11H2,(H,25,28)(H,26,27)/t17-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | DLZZNQTXKPJOKN-IEBWSBKVSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 46926544 |
| ChEMBL | CHEMBL1233652 |
