BioLiP

PDB

BioLiP

PDB CCD ID:

ER5

Number of entries in BioLiP:

Chemical formula:

C27 H35 F3 N2 O4 S2

InChI:

InChI=1S/C27H35F3N2O4S2/c28-21-22(29)26(38(31,35)36)24(32-20-10-8-6-4-2-1-3-5-7-9-11-20)23(30)25(21)37-17-16-18-12-14-19(15-13-18)27(33)34/h12-15,20,32H,1-11,16-17H2,(H,33,34)(H2,31,35,36)

InChIKey:

BMKRNBDPIOXDOC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCCCCCC3
OpenEye OEToolkits 2.0.6	c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCCCCCC3)F)C(=O)O

Name:

4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid

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).