SEQ2FUN

BioLiP

PDB CCD ID: W20
Number of entries in BioLiP: 2
Chemical formula: C19 H17 F2 N5 O3 S
InChI: InChI=1S/C19H17F2N5O3S/c20-13-6-3-10(11-4-5-12-17(16(11)21)24-9-25-18(12)22)8-15(13)30(28,29)26-19(27)14-2-1-7-23-14/h3-6,8-9,14,23H,1-2,7H2,(H,26,27)(H2,22,24,25)
InChIKey: CWXTYUZHOSSKNP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2ccc3c(c2F)ncnc3N)S(=O)(=O)NC(=O)C4CCCN4)F
CACTVS 3.385Nc1ncnc2c(F)c(ccc12)c3ccc(F)c(c3)[S](=O)(=O)NC(=O)[C@@H]4CCCN4
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2ccc3c(c2F)ncnc3N)S(=O)(=O)NC(=O)[C@@H]4CCCN4)F
CACTVS 3.385Nc1ncnc2c(F)c(ccc12)c3ccc(F)c(c3)[S](=O)(=O)NC(=O)[CH]4CCCN4
Name:(2~{S})-~{N}-[5-(4-azanyl-8-fluoranyl-quinazolin-7-yl)-2-fluoranyl-phenyl]sulfonylpyrrolidine-2-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).