SEQ2FUN

BioLiP

PDB CCD ID: A1D60
Number of entries in BioLiP: 1
Chemical formula: C23 H29 F2 N5 O5 S
InChI: InChI=1S/C23H29F2N5O5S/c1-2-36(33,34)30-9-5-15(6-10-30)27-23(32)21-18(13-26-29-21)28-22(31)19-17(24)4-3-16(20(19)25)14-7-11-35-12-8-14/h3-4,13-15H,2,5-12H2,1H3,(H,26,29)(H,27,32)(H,28,31)
InChIKey: QAODBGDDFAAGSN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCS(=O)(=O)N1CCC(CC1)NC(=O)c2c(cn[nH]2)NC(=O)c3c(ccc(c3F)C4CCOCC4)F
CACTVS 3.385CC[S](=O)(=O)N1CCC(CC1)NC(=O)c2[nH]ncc2NC(=O)c3c(F)ccc(C4CCOCC4)c3F
Name:4-[[2,6-bis(fluoranyl)-3-(oxan-4-yl)phenyl]carbonylamino]-~{N}-(1-ethylsulfonylpiperidin-4-yl)-1~{H}-pyrazole-5-carboxamide
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).