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BioLiP

PDB CCD ID: XTW
Number of entries in BioLiP: 4
Chemical formula: C18 H16 Cl N3 O2
InChI: InChI=1S/C18H16ClN3O2/c19-14-3-1-2-4-17(14)24-18-8-5-12(9-16(18)23)10-22-11-15(20-21-22)13-6-7-13/h1-5,8-9,11,13,23H,6-7,10H2
InChIKey: IZROJXZTNQQASI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4)Cl
Name:2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol
ChEMBL: CHEMBL5279466
ZINC: ZINC000231363182
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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