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BioLiP

PDB CCD ID: Y5G
Number of entries in BioLiP: 1
Chemical formula: C28 H33 N9 O2 S
InChI: InChI=1S/C28H33N9O2S/c1-3-40(38,39)36-18-28(19-36,11-12-29)37-17-22(16-31-37)25-24-8-13-30-26(24)34-27(33-25)32-23-6-4-20(5-7-23)21-9-14-35(2)15-10-21/h4-8,13,16-17,21H,3,9-11,14-15,18-19H2,1-2H3,(H2,30,32,33,34)
InChIKey: VEXRNZJDEGTDGD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(cc5)C6CCN(CC6)C
CACTVS 3.385CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCN(C)CC5)nc6[nH]ccc36
ACDLabs 12.01c5c(c3c4c(nc(Nc2ccc(C1CCN(C)CC1)cc2)n3)ncc4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N
Name:{1-(ethylsulfonyl)-3-[4-(2-{[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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