BioLiP

PDB

BioLiP

PDB CCD ID:

RM5

Number of entries in BioLiP:

Chemical formula:

C20 H27 Cl N2 O5 S

InChI:

InChI=1S/C20H27ClN2O5S/c1-11(2)15-8-14(21)9-16(12(3)4)18(15)22-19(24)23-29(26,27)17-7-13(10-28-17)20(5,6)25/h7-12,25H,1-6H3,(H2,22,23,24)

InChIKey:

RTJGVFANTDWUEG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)N[S](=O)(=O)c2occ(c2)C(C)(C)O
OpenEye OEToolkits 2.0.7	CC(C)c1cc(cc(c1NC(=O)NS(=O)(=O)c2cc(co2)C(C)(C)O)C(C)C)Cl

Name:

1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea

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).