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BioLiP

PDB CCD ID: X8G
Number of entries in BioLiP: 2
Chemical formula: C20 H21 Cl N8 O
InChI: InChI=1S/C20H21ClN8O/c1-12-13(8-28-10-15(30)11-28)9-29(25-12)18-5-6-22-20(24-18)23-14-3-4-17-16(7-14)19(21)26-27(17)2/h3-7,9,15,30H,8,10-11H2,1-2H3,(H,22,23,24)
InChIKey: UCXIKENKSBLXSM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)Cl)CN5CC(C5)O
CACTVS 3.385Cn1nc(Cl)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
ACDLabs 12.01Clc5nn(c1c5cc(cc1)Nc2nccc(n2)n3nc(c(c3)CN4CC(O)C4)C)C
Name:1-[(1-{2-[(3-chloro-1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
ChEMBL: CHEMBL3622961
ZINC: ZINC000169709014
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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