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BioLiP Library

PDB CCD ID: JDK
Number of entries in BioLiP: 2
Chemical formula: C24 H27 N5
InChI: InChI=1S/C24H27N5/c25-24-15-22(26-27-24)21-9-8-20-10-13-29(23(20)14-21)17-19-6-4-18(5-7-19)16-28-11-2-1-3-12-28/h4-10,13-15H,1-3,11-12,16-17H2,(H3,25,26,27)
InChIKey: VDYQWEHGAZCAGH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2
OpenEye OEToolkits 2.0.7c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)CN5CCCCC5
Name:3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
ChEMBL: CHEMBL4459768
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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