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BioLiP

PDB CCD ID: IE4
Number of entries in BioLiP: 2
Chemical formula: C13 H14 N4 O2 S2
InChI: InChI=1S/C13H14N4O2S2/c14-5-7-17-21(18,19)12-4-3-11(20-12)10-8-16-13-9(10)2-1-6-15-13/h1-4,6,8,17H,5,7,14H2,(H,15,16)
InChIKey: ODZMLPDPZFTGIU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc-2c(cnc2[nH]c1)c3ccc(s3)S(=O)(=O)NCCN
CACTVS 3.385NCCN[S](=O)(=O)c1sc(cc1)c2cnc3[nH]cccc23
ACDLabs 12.01O=S(=O)(c3sc(C1=CN=C2C1=CC=CN2)cc3)NCCN
Name:N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiophene-2-sulfonamide
ChEMBL: CHEMBL3330169
ZINC: ZINC000095920800
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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