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BioLiP

PDB CCD ID: MRX
Number of entries in BioLiP: 1
Chemical formula: C13 H14 Br N3 O3 S
InChI: InChI=1S/C13H14BrN3O3S/c14-8-3-4-10-9(7-8)12(11(16-10)13(15)18)21(19,20)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6H2,(H2,15,18)
InChIKey: FEPUPYVRZUWCQB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c2c1cc(Br)ccc1nc2C(=O)N)N3CCCC3
OpenEye OEToolkits 1.5.0c1cc2c(cc1Br)c(c([nH]2)C(=O)N)S(=O)(=O)N3CCCC3
CACTVS 3.341NC(=O)c1[nH]c2ccc(Br)cc2c1[S](=O)(=O)N3CCCC3
Name:5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide
ChEMBL: CHEMBL253629
DrugBank: DB08211
ZINC: ZINC000016052527
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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