TDV/PRD_002071
"1-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan-1-one"
| Created: | 2012-10-01 |
| Last modified: | 2014-09-05 |
TDV/PRD_002071 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 4BCD.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 65 |
| Chiral Atom Count | 2 |
| Bond Count | 69 |
| Aromatic Bond Count | 17 |
Chemical Component Summary | |
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| Name | "1-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan-1-one" |
| Systematic Name (OpenEye OEToolkits) | 1-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan-1-one |
| Formula | C27 H30 F N5 O2 |
| Molecular Weight | 475.558 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc5ccc(c1nnn(c1)C4CN(C(=O)CCCc2ccccc2)C(C(=O)N3CCCC3)C4)cc5 |
| SMILES | CACTVS | 3.385 | Fc1ccc(cc1)c2cn(nn2)[CH]3C[CH](N(C3)C(=O)CCCc4ccccc4)C(=O)N5CCCC5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CCCC(=O)N2CC(CC2C(=O)N3CCCC3)n4cc(nn4)c5ccc(cc5)F |
| Canonical SMILES | CACTVS | 3.385 | Fc1ccc(cc1)c2cn(nn2)[C@H]3C[C@H](N(C3)C(=O)CCCc4ccccc4)C(=O)N5CCCC5 |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CCCC(=O)N2C[C@H](C[C@H]2C(=O)N3CCCC3)n4cc(nn4)c5ccc(cc5)F |
| InChI | InChI | 1.03 | InChI=1S/C27H30FN5O2/c28-22-13-11-21(12-14-22)24-19-33(30-29-24)23-17-25(27(35)31-15-4-5-16-31)32(18-23)26(34)10-6-9-20-7-2-1-3-8-20/h1-3,7-8,11-14,19,23,25H,4-6,9-10,15-18H2/t23-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | LGXNBGWSOROIQH-ZCYQVOJMSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 70789754 |
| ChEMBL | CHEMBL2178963 |
