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BioLiP

PDB CCD ID: JFH
Number of entries in BioLiP: 2
Chemical formula: C23 H25 N5
InChI: InChI=1S/C23H25N5/c24-23-14-21(25-26-23)20-8-7-19-9-12-28(22(19)13-20)16-18-5-3-17(4-6-18)15-27-10-1-2-11-27/h3-9,12-14H,1-2,10-11,15-16H2,(H3,24,25,26)
InChIKey: QHKSDDZUHNXXME-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2
OpenEye OEToolkits 2.0.7c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)CN5CCCC5
Name:3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
ChEMBL: CHEMBL4536748
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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