SEQ2FUN

BioLiP

PDB CCD ID: W1Q
Number of entries in BioLiP: 2
Chemical formula: C19 H18 F N5 O3 S
InChI: InChI=1S/C19H18FN5O3S/c20-14-8-12(9-16-17(14)18(21)24-10-23-16)11-3-1-4-13(7-11)29(27,28)25-19(26)15-5-2-6-22-15/h1,3-4,7-10,15,22H,2,5-6H2,(H,25,26)(H2,21,23,24)/t15-/m1/s1
InChIKey: MYPYMHPGCIZXEW-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)NC(=O)[C@@H]2CCCN2)c3cc4c(c(c3)F)c(ncn4)N
CACTVS 3.385Nc1ncnc2cc(cc(F)c12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@@H]4CCCN4
CACTVS 3.385Nc1ncnc2cc(cc(F)c12)c3cccc(c3)[S](=O)(=O)NC(=O)[CH]4CCCN4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)NC(=O)C2CCCN2)c3cc4c(c(c3)F)c(ncn4)N
Name:(2~{S})-~{N}-[3-(4-azanyl-5-fluoranyl-quinazolin-7-yl)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).