BioLiP

PDB

BioLiP

PDB CCD ID:

G3B

Number of entries in BioLiP:

Chemical formula:

C18 H14 N2 O3 S

InChI:

InChI=1S/C18H14N2O3S/c1-11-19-20-18(23-11)13-5-8-17-15(9-13)16(10-22-17)12-3-6-14(7-4-12)24(2)21/h3-10H,1-2H3/t24-/m0/s1

InChIKey:

RCKYSTKYIVULEK-DEOSSOPVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1nnc(o1)c2ccc3c(c2)c(co3)c4ccc(cc4)[S@@](=O)C
CACTVS 3.341	Cc1oc(nn1)c2ccc3occ(c4ccc(cc4)[S](C)=O)c3c2
OpenEye OEToolkits 1.5.0	Cc1nnc(o1)c2ccc3c(c2)c(co3)c4ccc(cc4)S(=O)C
CACTVS 3.341	Cc1oc(nn1)c2ccc3occ(c4ccc(cc4)[S@](C)=O)c3c2
ACDLabs 10.04	O=S(c4ccc(c1c2cc(ccc2oc1)c3nnc(o3)C)cc4)C

Name:

2-methyl-5-(3-{4-[(S)-methylsulfinyl]phenyl}-1-benzofuran-5-yl)-1,3,4-oxadiazole

ChEMBL:

CHEMBL1232916

ZINC:

ZINC000083434058

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).