BioLiP

PDB

BioLiP

PDB CCD ID:

A1EQR

Number of entries in BioLiP:

Chemical formula:

C19 H22 F N5 O5 S

InChI:

InChI=1S/C19H22FN5O5S/c20-13-7-11(8-15(26)17(13)25-10-16(27)24-31(25,29)30)14-9-21-18(23-14)19(28)22-12-5-3-1-2-4-6-12/h7-9,12,26H,1-6,10H2,(H,21,23)(H,22,28)(H,24,27)

InChIKey:

RYAIQNKSHNFQJM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(c(c1O)N2CC(=O)NS2(=O)=O)F)c3c[nH]c(n3)C(=O)NC4CCCCCC4
CACTVS 3.385	Oc1cc(cc(F)c1N2CC(=O)N[S]2(=O)=O)c3c[nH]c(n3)C(=O)NC4CCCCCC4

Name:

~{N}-cycloheptyl-4-[3-fluoranyl-5-oxidanyl-4-[1,1,4-tris(oxidanylidene)-1,2,5-thiadiazolidin-2-yl]phenyl]-1~{H}-imidazole-2-carboxamide

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).