18I
3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
Created: | 2013-04-08 |
Last modified: | 2013-09-04 |
Find Related PDB Entry |
---|
Find related ligands: |
---|
Chemical Details | |
---|---|
Formal Charge | 0 |
Atom Count | 59 |
Chiral Atom Count | 1 |
Bond Count | 63 |
Aromatic Bond Count | 28 |
Chemical Component Summary | |
---|---|
Name | 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide |
Systematic Name (OpenEye OEToolkits) | 2-fluoranyl-4-(3-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide |
Formula | C29 H22 F2 N4 O2 |
Molecular Weight | 496.507 |
Type | NON-POLYMER |
Chemical Descriptors | |||
---|---|---|---|
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Fc1cccc(c1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5 |
SMILES | CACTVS | 3.370 | Fc1cccc(c1)c2ccc(C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cccc(c5)F |
Canonical SMILES | CACTVS | 3.370 | Fc1cccc(c1)c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2 |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cccc(c5)F |
InChI | InChI | 1.03 | InChI=1S/C29H22F2N4O2/c30-21-5-3-4-18(14-21)19-8-9-24(25(31)15-19)28(36)35-27(29(37)34-22-10-12-32-13-11-22)16-20-17-33-26-7-2-1-6-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m0/s1 |
InChIKey | InChI | 1.03 | QLYGOABRPGBQNG-MHZLTWQESA-N |
Related Resource References
Resource Name | Reference |
---|---|
PubChem | 71677776 |
ChEMBL | CHEMBL2431546 |