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BioLiP

PDB CCD ID: H40
Number of entries in BioLiP: 1
Chemical formula: C16 H18 Br N3 O2 S
InChI: InChI=1S/C16H18BrN3O2S/c1-2-16(22)19-11-3-5-12(6-4-11)23-13-9-14(17)20-15(10-13)18-7-8-21/h3-6,9-10,21H,2,7-8H2,1H3,(H,18,20)(H,19,22)
InChIKey: CBJBUQFOVDHMPS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1cc(Sc2ccc(NC(=O)CC)cc2)cc(NCCO)n1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc(cc1)Sc2cc(nc(c2)Br)NCCO
CACTVS 3.385CCC(=O)Nc1ccc(Sc2cc(Br)nc(NCCO)c2)cc1
Name:~{N}-[4-[2-bromanyl-6-(2-hydroxyethylamino)pyridin-4-yl]sulfanylphenyl]propanamide
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)(download the PDF file).
  • 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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