SEQ2FUN

BioLiP

PDB CCD ID: A1H4G
Number of entries in BioLiP: 2
Chemical formula: C24 H25 Cl N8
InChI: InChI=1S/C24H25ClN8/c1-15-17(13-32-6-4-26-5-7-32)8-22-24(30-15)19(11-27-22)18-2-3-21-20(23(18)25)14-33(31-21)12-16-9-28-29-10-16/h2-3,8-11,14,26-27H,4-7,12-13H2,1H3,(H,28,29)
InChIKey: BQVYWLIGMKFZMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cc2c(n1)c(c[nH]2)c3ccc4c(c3Cl)cn(n4)Cc5c[nH]nc5)CN6CCNCC6
CACTVS 3.385Cc1nc2c([nH]cc2c3ccc4nn(Cc5c[nH]nc5)cc4c3Cl)cc1CN6CCNCC6
Name:3-[4-chloranyl-2-(1H-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).