BioLiP

PDB

BioLiP

PDB CCD ID:

A1CDJ

Number of entries in BioLiP:

Chemical formula:

C22 H21 F N2 O4 S

InChI:

InChI=1S/C22H21FN2O4S/c1-15-11-18(17-8-4-3-5-9-17)13-20(21(15)23)22(26)24-25-30(27,28)19-10-6-7-16(12-19)14-29-2/h3-13,25H,14H2,1-2H3,(H,24,26)

InChIKey:

RLLZIHVUIQZMPI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=S(=O)(NNC(=O)c1cc(cc(C)c1F)c1ccccc1)c1cc(COC)ccc1
CACTVS 3.385	COCc1cccc(c1)[S](=O)(=O)NNC(=O)c2cc(cc(C)c2F)c3ccccc3
OpenEye OEToolkits 3.1.0.0	Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2cccc(c2)COC)c3ccccc3

Name:

4-fluoro-N'-[3-(methoxymethyl)benzene-1-sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide

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).