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BioLiP

PDB CCD ID: RS5
Number of entries in BioLiP: 6
Chemical formula: C23 H22 Cl2 N4 O3
InChI: InChI=1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,30H,10-12H2,1-2H3,(H,26,27,31)
InChIKey: RSQPNXBTPUXMQN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)c1c2c(n(n1)c3c(cccc3Cl)Cl)N=C(NC2=O)Cc4ccc(cc4)OCCO
CACTVS 3.385CC(C)c1nn(c2N=C(Cc3ccc(OCCO)cc3)NC(=O)c12)c4c(Cl)cccc4Cl
Name:1-[2,6-bis(chloranyl)phenyl]-6-[[4-(2-hydroxyethyloxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBL: CHEMBL258721
ZINC: ZINC000029056064
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)(download the PDF file).
  • 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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