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BioLiP

PDB CCD ID: Y5D
Number of entries in BioLiP: 1
Chemical formula: C28 H32 F N9 O2 S
InChI: InChI=1S/C28H32FN9O2S/c1-3-41(39,40)37-17-28(18-37,9-10-30)38-16-20(15-32-38)25-23-6-11-31-26(23)35-27(34-25)33-21-4-5-22(24(29)14-21)19-7-12-36(2)13-8-19/h4-6,11,14-16,19H,3,7-9,12-13,17-18H2,1-2H3,(H2,31,33,34,35)
InChIKey: KODVAIZRONHLFN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(c(c5)F)C6CCN(CC6)C
CACTVS 3.385CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)nc6[nH]ccc36
ACDLabs 12.01c5c(c4c1c(ncc1)nc(Nc3ccc(C2CCN(C)CC2)c(c3)F)n4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N
Name:{1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
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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