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BioLiP

PDB CCD ID: N3Q
Number of entries in BioLiP: 1
Chemical formula: C12 H14 Cl2 N4 O2
InChI: InChI=1S/C12H14Cl2N4O2/c13-9-5-8(18(1-3-19)2-4-20)6-10(14)11(9)12-15-7-16-17-12/h5-7,19-20H,1-4H2,(H,15,16,17)
InChIKey: KTFYALGLEDTFHG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCCN(CCO)c1cc(Cl)c(c(Cl)c1)c2[nH]cnn2
OpenEye OEToolkits 2.0.7c1c(cc(c(c1Cl)c2[nH]cnn2)Cl)N(CCO)CCO
Name:2-[[3,5-bis(chloranyl)-4-(4~{H}-1,2,4-triazol-3-yl)phenyl]-(2-hydroxyethyl)amino]ethanol
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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