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BioLiP

PDB CCD ID: HQL
Number of entries in BioLiP: 4
Chemical formula: C22 H27 N5 O
InChI: InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)
InChIKey: TZQGXAHOROZEKN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCc4[nH]nnn4
ACDLabs 10.04O(C2CCN(CCCc1nnnn1)CC2)C(c3ccccc3)c4ccccc4
CACTVS 3.341C(CN1CCC(CC1)OC(c2ccccc2)c3ccccc3)Cc4[nH]nnn4
Name:4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE;
HQL-79
ChEMBL: CHEMBL574003
DrugBank: DB07917
ZINC: ZINC000003810035
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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