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BioLiP Library

PDB CCD ID: BXR
Number of entries in BioLiP: 0
Chemical formula: C9 H10 Cl N5
InChI: InChI=1S/C9H10ClN5/c10-8-1-2-9(7(5-8)3-4-11)15-6-12-13-14-15/h1-2,5-6H,3-4,11H2
InChIKey: VMVXFDLIHIAWEH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(c(cc1)n2nnnc2)CCN
CACTVS 3.370NCCc1cc(Cl)ccc1n2cnnn2
OpenEye OEToolkits 1.7.2c1cc(c(cc1Cl)CCN)n2cnnn2
Name:2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine
ZINC: ZINC000098208710
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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