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BioLiP

PDB CCD ID: G3B
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1nnc(o1)c2ccc3c(c2)c(co3)c4ccc(cc4)[S@@](=O)C
CACTVS 3.341Cc1oc(nn1)c2ccc3occ(c4ccc(cc4)[S](C)=O)c3c2
OpenEye OEToolkits 1.5.0Cc1nnc(o1)c2ccc3c(c2)c(co3)c4ccc(cc4)S(=O)C
CACTVS 3.341Cc1oc(nn1)c2ccc3occ(c4ccc(cc4)[S@](C)=O)c3c2
ACDLabs 10.04O=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, Peter L 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).

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