BioLiP

PDB

BioLiP

PDB CCD ID:

D13

Number of entries in BioLiP:

Chemical formula:

C21 H16 I N3 O S

InChI:

InChI=1S/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m1/s1

InChIKey:

RXDZANYWRNIAOR-HHHXNRCGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)I
CACTVS 3.341	C[S@@](=O)c1ccc(cc1)c2[nH]c(c3cccc(I)c3)c(n2)c4ccncc4
OpenEye OEToolkits 1.5.0	C[S@@](=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)I
CACTVS 3.341	C[S](=O)c1ccc(cc1)c2[nH]c(c3cccc(I)c3)c(n2)c4ccncc4
ACDLabs 10.04	Ic4cccc(c2c(nc(c1ccc(S(=O)C)cc1)n2)c3ccncc3)c4

Name:

4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE

DrugBank:

DB07607

ZINC:

ZINC000002386760

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).