BioLiP

PDB

BioLiP

PDB CCD ID:

B2M

Number of entries in BioLiP:

Chemical formula:

C18 H12 Br Cl2 N3 O2

InChI:

InChI=1S/C18H12BrCl2N3O2/c1-9-4-14(13-6-11(19)2-3-16(13)23-9)18(26)24-22-8-10-5-12(20)7-15(21)17(10)25/h2-8,25H,1H3,(H,24,26)/b22-8-

InChIKey:

JOLMQMRBSITJES-UYOCIXKTSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1cc(c(O)c(Cl)c1)\C=N/NC(=O)c2c3cc(Br)ccc3nc(c2)C
OpenEye OEToolkits 1.5.0	Cc1cc(c2cc(ccc2n1)Br)C(=O)N/N=C\c3cc(cc(c3O)Cl)Cl
OpenEye OEToolkits 1.5.0	Cc1cc(c2cc(ccc2n1)Br)C(=O)NN=Cc3cc(cc(c3O)Cl)Cl
CACTVS 3.341	Cc1cc(C(=O)N\N=C/c2cc(Cl)cc(Cl)c2O)c3cc(Br)ccc3n1
CACTVS 3.341	Cc1cc(C(=O)NN=Cc2cc(Cl)cc(Cl)c2O)c3cc(Br)ccc3n1

Name:

6-bromo-N'-[(1Z)-(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-methylquinoline-4-carbohydrazide

ZINC:

ZINC000058632004

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).