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BioLiP

PDB CCD ID: Q3D
Number of entries in BioLiP: 2
Chemical formula: C24 H22 F N5 O3 S
InChI: InChI=1S/C24H22FN5O3S/c1-34(31,32)23-22-17(15-4-6-20(26-10-15)14-2-3-14)11-27-24(30(22)13-29-23)28-12-18-16-8-9-33-21(16)7-5-19(18)25/h4-7,10-11,13-14H,2-3,8-9,12H2,1H3,(H,27,28)
InChIKey: BMLWIABJRSYZDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1c2c(cnc(n2cn1)NCc3c(ccc4c3CCO4)F)c5ccc(nc5)C6CC6
ACDLabs 12.01n2c(n1c(c(S(=O)(=O)C)nc1)c(c2)c3cnc(cc3)C4CC4)NCc6c(F)ccc5c6CCO5
CACTVS 3.385C[S](=O)(=O)c1ncn2c(NCc3c(F)ccc4OCCc34)ncc(c5ccc(nc5)C6CC6)c12
Name:8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
ChEMBL: CHEMBL4637520
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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