BioLiP

PDB

BioLiP

PDB CCD ID:

F4D

Number of entries in BioLiP:

Chemical formula:

C25 H21 F N6 O4 S

InChI:

InChI=1S/C25H21FN6O4S/c26-17-5-11-20(12-6-17)37(33,34)32-21-13-14-22(35-18-7-1-15(2-8-18)23(27)28)31-25(21)36-19-9-3-16(4-10-19)24(29)30/h1-14,32H,(H3,27,28)(H3,29,30)

InChIKey:

CVYPHGJZNLYSHQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(=N)N)Oc2ccc(c(n2)Oc3ccc(cc3)C(=N)N)NS(=O)(=O)c4ccc(cc4)F
OpenEye OEToolkits 1.7.6	[H]/N=C(\c1ccc(cc1)Oc2ccc(c(n2)Oc3ccc(cc3)/C(=N\[H])/N)NS(=O)(=O)c4ccc(cc4)F)/N
CACTVS 3.385	NC(=N)c1ccc(Oc2ccc(N[S](=O)(=O)c3ccc(F)cc3)c(Oc4ccc(cc4)C(N)=N)n2)cc1
ACDLabs 12.01	Fc1ccc(cc1)S(=O)(=O)Nc4ccc(Oc2ccc(C(=[N@H])N)cc2)nc4Oc3ccc(C(=[N@H])N)cc3

Name:

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

ChEMBL:

CHEMBL3099589

ZINC:

ZINC000098208856

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).