PDB CCD ID: | 4P8 |
Number of entries in BioLiP: | 3 |
Chemical formula: | C14 H10 Cl N O4 |
InChI: | InChI=1S/C14H10ClNO4/c15-12-4-2-1-3-10(12)5-9-6-11(8-17)14(18)13(7-9)16(19)20/h1-4,6-8,18H,5H2 |
InChIKey: | WWNPAYUIEZTOAI-UHFFFAOYSA-N |
SMILES: | Software | SMILES |
---|
ACDLabs 12.01 | O=Cc1c(O)c([N+](=O)[O-])cc(c1)Cc2c(Cl)cccc2 | OpenEye OEToolkits 1.9.2 | c1ccc(c(c1)Cc2cc(c(c(c2)[N+](=O)[O-])O)C=O)Cl | CACTVS 3.385 | Oc1c(C=O)cc(Cc2ccccc2Cl)cc1[N+]([O-])=O |
|
Name: | 5-(2-chlorobenzyl)-2-hydroxy-3-nitrobenzaldehyde |
ChEMBL: | CHEMBL2424783 |
ZINC: | ZINC000049946777 |