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BioLiP

PDB CCD ID: 1IY
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N5 O2 S
InChI: InChI=1S/C20H23N5O2S/c1-24(2)10-4-11-25-12-8-14-13-15(5-6-17(14)25)18-16-7-9-21-19(16)23-20(22-18)28(3,26)27/h5-9,12-13H,4,10-11H2,1-3H3,(H,21,22,23)
InChIKey: PNAZPTARVAORJD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)CCCn1ccc2c1ccc(c2)c3c4cc[nH]c4nc(n3)S(=O)(=O)C
CACTVS 3.385CN(C)CCCn1ccc2cc(ccc12)c3nc(nc4[nH]ccc34)[S](C)(=O)=O
Name:N,N-dimethyl-3-[5-(2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]propan-1-amine
ChEMBL: CHEMBL4873042
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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