SEQ2FUN

BioLiP

PDB CCD ID: Y4W
Number of entries in BioLiP: 1
Chemical formula: C25 H25 F2 N7 O4 S
InChI: InChI=1S/C25H25F2N7O4S/c1-32-22-21(34(25(32)36)14-15-2-7-19(26)20(27)12-15)13-29-24(31-22)30-17-5-3-16(4-6-17)23(35)33-10-8-18(9-11-33)39(28,37)38/h2-7,12-13,18H,8-11,14H2,1H3,(H2,28,37,38)(H,29,30,31)
InChIKey: IBSMVQZPUVXXRF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(Cc2ccc(F)c(F)c2)c3cnc(Nc4ccc(cc4)C(=O)N5CCC(CC5)[S](N)(=O)=O)nc13
ACDLabs 12.01NS(=O)(=O)C1CCN(CC1)C(=O)c1ccc(cc1)Nc1ncc2c(n1)N(C)C(=O)N2Cc1ccc(F)c(F)c1
OpenEye OEToolkits 2.0.7CN1c2c(cnc(n2)Nc3ccc(cc3)C(=O)N4CCC(CC4)S(=O)(=O)N)N(C1=O)Cc5ccc(c(c5)F)F
Name:1-[4-({7-[(3,4-difluorophenyl)methyl]-9-methyl-8-oxo-8,9-dihydro-7H-purin-2-yl}amino)benzoyl]piperidine-4-sulfonamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).