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BioLiP

PDB CCD ID: 4DK
Number of entries in BioLiP: 1
Chemical formula: C24 H23 N7 O2
InChI: InChI=1S/C24H23N7O2/c1-16-23(33-15-26-16)17-5-2-6-18(13-17)28-24-25-10-9-22(29-24)31(11-4-12-32)21-8-3-7-20-19(21)14-27-30-20/h2-3,5-10,13-15,32H,4,11-12H2,1H3,(H,27,30)(H,25,28,29)
InChIKey: ONJMWLWJHWIOQJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(ocn1)c2cccc(c2)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5
ACDLabs 12.01Cc1c(ocn1)c2cc(ccc2)Nc3nccc(n3)N(CCCO)c4c5c(ccc4)nnc5
CACTVS 3.385Cc1ncoc1c2cccc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)c2
Name:3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol
ZINC: ZINC000139779186
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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