BioLiP

PDB

BioLiP

PDB CCD ID:

N4A

Number of entries in BioLiP:

Chemical formula:

C29 H24 N6 O4 S

InChI:

InChI=1S/C29H24N6O4S/c30-27(31)19-5-10-22(11-6-19)38-26-16-15-25(29(34-26)39-23-12-7-20(8-13-23)28(32)33)35-40(36,37)24-14-9-18-3-1-2-4-21(18)17-24/h1-17,35H,(H3,30,31)(H3,32,33)

InChIKey:

YVYNZHGMLLXWDD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)c1ccc(Oc2ccc(N[S](=O)(=O)c3ccc4ccccc4c3)c(Oc5ccc(cc5)C(N)=N)n2)cc1
ACDLabs 12.01	O=S(=O)(c2cc1ccccc1cc2)Nc5ccc(Oc3ccc(C(=[N@H])N)cc3)nc5Oc4ccc(C(=[N@H])N)cc4
OpenEye OEToolkits 1.7.6	c1ccc2cc(ccc2c1)S(=O)(=O)Nc3ccc(nc3Oc4ccc(cc4)C(=N)N)Oc5ccc(cc5)C(=N)N
OpenEye OEToolkits 1.7.6	[H]/N=C(\c1ccc(cc1)Oc2ccc(c(n2)Oc3ccc(cc3)/C(=N\[H])/N)NS(=O)(=O)c4ccc5ccccc5c4)/N

Name:

4,4'-[{3-[(naphthalen-2-ylsulfonyl)amino]pyridine-2,6-diyl}bis(oxy)]dibenzenecarboximidamide

ChEMBL:

CHEMBL3099812

ZINC:

ZINC000098209203

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).