BioLiP

PDB

BioLiP

PDB CCD ID:

A1JH4

Number of entries in BioLiP:

Chemical formula:

C27 H27 Cl N4 O6 S

InChI:

InChI=1S/C27H27ClN4O6S/c28-23-9-4-19(17-26(23)38-39(34,35)36)24-10-11-25(37-24)27(33)32(18-20-3-1-2-12-30-20)22-7-5-21(6-8-22)31-15-13-29-14-16-31/h1-12,17,29,34-36H,13-16,18H2

InChIKey:

OYYFNINEAKHFQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[S](O)(O)Oc1cc(ccc1Cl)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5
OpenEye OEToolkits 2.0.7	c1ccnc(c1)CN(c2ccc(cc2)N3CCNCC3)C(=O)c4ccc(o4)c5ccc(c(c5)OS(O)(O)O)Cl

Name:

5-[3-[bis(oxidanyl)-$l^{3}-sulfanyl]oxy-4-chloranyl-phenyl]-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-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).