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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: G2W
Number of entries in BioLiP: 1
Chemical formula: C22 H22 F N5 O2
InChI: InChI=1S/C22H22FN5O2/c1-14-10-16(23)6-7-19(14)30-18-12-28(13-18)20-8-9-25-22(27-20)26-17-5-3-4-15(11-17)21(29)24-2/h3-11,18H,12-13H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKey: MFAKJGXMORSMIX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1OC2CN(C2)c3ccnc(n3)Nc4cccc(c4)C(=O)NC)F
CACTVS 3.385CNC(=O)c1cccc(Nc2nccc(n2)N3CC(C3)Oc4ccc(F)cc4C)c1
Name:3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{N}-methyl-benzamide
ChEMBL: CHEMBL3944666
ZINC: ZINC000072316400

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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