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BioLiP

PDB CCD ID: IE6
Number of entries in BioLiP: 2
Chemical formula: C14 H16 N4 O2 S2
InChI: InChI=1S/C14H16N4O2S2/c1-9-8-11-10(4-6-16-14(11)18-9)12-2-3-13(21-12)22(19,20)17-7-5-15/h2-4,6,8,17H,5,7,15H2,1H3,(H,16,18)
InChIKey: AETIDEIXYCAWOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]c2nccc(c3sc(cc3)[S](=O)(=O)NCCN)c2c1
ACDLabs 12.01O=S(=O)(c3sc(c1c2c(ncc1)nc(c2)C)cc3)NCCN
OpenEye OEToolkits 1.9.2Cc1cc2c(ccnc2[nH]1)c3ccc(s3)S(=O)(=O)NCCN
Name:N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide
ChEMBL: CHEMBL3330172
ZINC: ZINC000095921116
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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