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BioLiP

PDB CCD ID: JDH
Number of entries in BioLiP: 2
Chemical formula: C25 H27 N7
InChI: InChI=1S/C25H27N7/c1-30-10-12-31(13-11-30)16-18-2-4-19(5-3-18)17-32-9-8-20-6-7-21(14-23(20)32)24-22(15-26)25(27)29-28-24/h2-9,14H,10-13,16-17H2,1H3,(H3,27,28,29)
InChIKey: DTFOFBCTICVEIL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N
CACTVS 3.385CN1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2
Name:5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
ChEMBL: CHEMBL4457380
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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