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BioLiP

PDB CCD ID: JCK
Number of entries in BioLiP: 2
Chemical formula: C24 H24 N6
InChI: InChI=1S/C24H24N6/c25-14-21-23(27-28-24(21)26)20-8-7-19-9-12-30(22(19)13-20)16-18-5-3-17(4-6-18)15-29-10-1-2-11-29/h3-9,12-13H,1-2,10-11,15-16H2,(H3,26,27,28)
InChIKey: IWWBYCSSMDZNIG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCC5
CACTVS 3.385Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2)c1C#N
Name:5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
ChEMBL: CHEMBL4537643
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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