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BioLiP

PDB CCD ID: GS7
Number of entries in BioLiP: 1
Chemical formula: C22 H21 F N6 O4 S
InChI: InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)
InChIKey: VGYXXQRDIVRILX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(ccc1Nc2nc3c(cc[nH]3)c(n2)Nc4cccc(c4C(=O)N)F)CS(=O)(=O)C
ACDLabs 10.04O=S(=O)(C)Cc1ccc(c(OC)c1)Nc2nc4c(c(n2)Nc3cccc(F)c3C(=O)N)ccn4
CACTVS 3.341COc1cc(C[S](C)(=O)=O)ccc1Nc2nc3[nH]ccc3c(Nc4cccc(F)c4C(N)=O)n2
Name:2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
DrugBank: DB07845
ZINC: ZINC000039193784
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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