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BioLiP Library

PDB CCD ID: XI2
Number of entries in BioLiP: 1
Chemical formula: C15 H15 F2 N5 O3 S
InChI: InChI=1S/C15H15F2N5O3S/c1-8(7-26(2,23)24)19-13-10-6-18-15(20-14(10)22-21-13)25-12-4-3-9(16)5-11(12)17/h3-6,8H,7H2,1-2H3,(H2,18,19,20,21,22)/t8-/m1/s1
InChIKey: BIWWSRSPBBUSCN-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](CS(=O)(=O)C)Nc1c2cnc(nc2[nH]n1)Oc3ccc(cc3F)F
CACTVS 3.341C[C@H](C[S](C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
ACDLabs 10.04Fc3ccc(Oc1ncc2c(n1)nnc2NC(C)CS(=O)(=O)C)c(F)c3
OpenEye OEToolkits 1.5.0CC(CS(=O)(=O)C)Nc1c2cnc(nc2[nH]n1)Oc3ccc(cc3F)F
CACTVS 3.341C[CH](C[S](C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
Name:6-(2,4-difluorophenoxy)-N-[(1R)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
ChEMBL: CHEMBL1236810
ZINC: ZINC000058638964
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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