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BioLiP

PDB CCD ID: 5XG
Number of entries in BioLiP: 1
Chemical formula: C20 H21 Cl N6 O
InChI: InChI=1S/C20H21ClN6O/c21-15-11-23-10-14(12-1-2-13-16(9-12)25-26-18(13)22)17(15)27-7-4-20(5-8-27)3-6-24-19(20)28/h1-2,9-11H,3-8H2,(H,24,28)(H3,22,25,26)
InChIKey: ZVSGCPGPQNLKLU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1[nH]nc2cc(ccc12)c3cncc(Cl)c3N4CCC5(CCNC5=O)CC4
OpenEye OEToolkits 2.0.4c1cc2c(cc1c3cncc(c3N4CCC5(CCNC5=O)CC4)Cl)n[nH]c2N
Name:8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
ChEMBL: CHEMBL3797855
ZINC: ZINC000263621368
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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