PDB CCD ID: | 09G |
Number of entries in BioLiP: | 1 |
Chemical formula: | C20 H16 Br N3 O3 |
InChI: | InChI=1S/C20H16BrN3O3/c21-15-7-12(5-6-13(15)9-22)10-27-18(25)17-8-20(11-23-17)14-3-1-2-4-16(14)24-19(20)26/h1-7,17,23H,8,10-11H2,(H,24,26)/t17-,20-/m1/s1 |
InChIKey: | DJYALAFSFGHFLN-YLJYHZDGSA-N |
SMILES: | Software | SMILES |
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OpenEye OEToolkits 1.7.2 | c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OCc4ccc(c(c4)Br)C#N)C(=O)N2 | CACTVS 3.370 | Brc1cc(COC(=O)[CH]2C[C]3(CN2)C(=O)Nc4ccccc34)ccc1C#N | CACTVS 3.370 | Brc1cc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34)ccc1C#N | OpenEye OEToolkits 1.7.2 | c1ccc2c(c1)C3(CC(NC3)C(=O)OCc4ccc(c(c4)Br)C#N)C(=O)N2 | ACDLabs 12.01 | N#Cc1ccc(cc1Br)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4 |
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Name: | 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate |
ChEMBL: | CHEMBL2181982 |
ZINC: | ZINC000095579138 |