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BioLiP

PDB CCD ID: 95Q
Number of entries in BioLiP: 1
Chemical formula: C22 H27 Cl N6
InChI: InChI=1S/C22H27ClN6/c23-19-8-6-17(7-9-19)10-13-29(16-18-4-2-1-3-5-18)20-11-14-28(15-12-20)22-25-21(24)26-27-22/h1-9,20H,10-16H2,(H3,24,25,26,27)
InChIKey: RMLGDXMULTYVKN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN(CCc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(n4)N
CACTVS 3.385Nc1n[nH]c(n1)N2CCC(CC2)N(CCc3ccc(Cl)cc3)Cc4ccccc4
Name:1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine
ChEMBL: CHEMBL4077482
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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