| PDB CCD ID: | A1AKI |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C17 H15 Br N4 O3 |
| InChI: | InChI=1S/C17H15BrN4O3/c1-22-16-13(9-20-22)12(6-7-19-16)17(25)21-14(8-15(23)24)10-2-4-11(18)5-3-10/h2-7,9,14H,8H2,1H3,(H,21,25)(H,23,24)/t14-/m1/s1 |
| InChIKey: | HNXRGQKHEKNAON-CQSZACIVSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ccnc2c1cnn2C | | CACTVS 3.385 | Cn1ncc2c(ccnc12)C(=O)N[CH](CC(O)=O)c3ccc(Br)cc3 | | CACTVS 3.385 | Cn1ncc2c(ccnc12)C(=O)N[C@@H](CC(O)=O)c3ccc(Br)cc3 | | OpenEye OEToolkits 2.0.7 | Cn1c2c(cn1)c(ccn2)C(=O)NC(CC(=O)O)c3ccc(cc3)Br | | OpenEye OEToolkits 2.0.7 | Cn1c2c(cn1)c(ccn2)C(=O)N[C@@H](CC(=O)O)c3ccc(cc3)Br |
|
| Name: | (3R)-3-(4-bromophenyl)-3-[(1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]propanoic acid |
zhanggroup.org