PDB CCD ID: | 008 |
Number of entries in BioLiP: | 4 |
Chemical formula: | C20 H22 F N3 O2 |
InChI: | InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1 |
InChIKey: | OEVYDSSAPNIURZ-AEFFLSMTSA-N |
SMILES: | Software | SMILES |
---|
CACTVS 3.341 | N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc3ccccc3F | CACTVS 3.341 | N[CH](CC(=O)N1Cc2ccccc2C[CH]1C(N)=O)Cc3ccccc3F | ACDLabs 10.04 | Fc1ccccc1CC(N)CC(=O)N3C(C(=O)N)Cc2c(cccc2)C3 | OpenEye OEToolkits 1.5.0 | c1ccc2c(c1)CC(N(C2)C(=O)CC(Cc3ccccc3F)N)C(=O)N | OpenEye OEToolkits 1.5.0 | c1ccc2c(c1)C[C@H](N(C2)C(=O)C[C@@H](Cc3ccccc3F)N)C(=O)N |
|
Name: | (S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE |
ChEMBL: | CHEMBL381806 |
DrugBank: | DB04578 |
ZINC: | ZINC000012504428 |