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BioLiP

PDB CCD ID: 34M
Number of entries in BioLiP: 2
Chemical formula: C20 H19 N5 O3 S
InChI: InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
InChIKey: LQZSHPITKSPDLC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1)n2c(C)nnc2SCc3onc(n3)c4ccc(OC)cc4
ACDLabs 12.01n1c(onc1c2ccc(OC)cc2)CSc4nnc(n4c3ccc(OC)cc3)C
OpenEye OEToolkits 1.7.2Cc1nnc(n1c2ccc(cc2)OC)SCc3nc(no3)c4ccc(cc4)OC
Name:3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole
ChEMBL: CHEMBL1898239
ZINC: ZINC000006804365
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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