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BioLiP Library

PDB CCD ID: 91V
Number of entries in BioLiP: 1
Chemical formula: C27 H32 N6 O
InChI: InChI=1S/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)
InChIKey: VPJWDMCKSJWQSU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C3N(CCCCNc1nn2c(cc1)nnc2)CCC(C3)OC(c4ccccc4)c5ccccc5
CACTVS 3.385C(CCN1CCC(CC1)OC(c2ccccc2)c3ccccc3)CNc4ccc5nncn5n4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCCNc4ccc5nncn5n4
Name:N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine
ChEMBL: CHEMBL5191979
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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