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BioLiP Library

PDB CCD ID: 9NX
Number of entries in BioLiP: 1
Chemical formula: C17 H15 Br N4 O2 S
InChI: InChI=1S/C17H15BrN4O2S/c1-24-15-8-12(13(18)9-14(15)23)10-19-22-16(20-21-17(22)25-2)11-6-4-3-5-7-11/h3-10,23H,1-2H3/b19-10+
InChIKey: DARDDBZKGVEVKB-VXLYETTFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(c(cc1O)Br)/C=N/n2c(nnc2SC)c3ccccc3
CACTVS 3.385COc1cc(C=Nn2c(SC)nnc2c3ccccc3)c(Br)cc1O
OpenEye OEToolkits 2.0.6COc1cc(c(cc1O)Br)C=Nn2c(nnc2SC)c3ccccc3
CACTVS 3.385COc1cc(/C=N/n2c(SC)nnc2c3ccccc3)c(Br)cc1O
Name:5-bromanyl-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
ChEMBL: CHEMBL4847656
ZINC: ZINC000001120563
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)(download the PDF file).
  • 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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