BioLiP

PDB

BioLiP

PDB CCD ID:

4P8

Number of entries in BioLiP:

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).