8RW
(2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Created: | 2017-02-28 |
Last modified: | 2017-06-28 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 54 |
Chiral Atom Count | 1 |
Bond Count | 57 |
Aromatic Bond Count | 16 |
Chemical Component Summary | |
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Name | (2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide |
Systematic Name (OpenEye OEToolkits) | (2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide |
Formula | C22 H20 F3 N5 O4 |
Molecular Weight | 475.421 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | NC(=O)n1cc(NC(=O)N2CCC[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)c(cn2C(=O)N)NC(=O)N3CCCC3C(=O)Nc4cccc(c4)OC(F)(F)F |
Canonical SMILES | CACTVS | 3.385 | NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14 |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)c(cn2C(=O)N)NC(=O)N3CCC[C@H]3C(=O)Nc4cccc(c4)OC(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C22H20F3N5O4/c23-22(24,25)34-14-6-3-5-13(11-14)27-19(31)18-9-4-10-29(18)21(33)28-16-12-30(20(26)32)17-8-2-1-7-15(16)17/h1-3,5-8,11-12,18H,4,9-10H2,(H2,26,32)(H,27,31)(H,28,33)/t18-/m0/s1 |
InChIKey | InChI | 1.03 | GPEWMCZCFCZAEI-SFHVURJKSA-N |
Related Resource References
Resource Name | Reference |
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Pharos | CHEMBL3908849 |
PubChem | 68284084 |
ChEMBL | CHEMBL3908849 |