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BioLiP

PDB CCD ID: 4N5
Number of entries in BioLiP: 1
Chemical formula: C16 H13 Cl N4 O3 S
InChI: InChI=1S/C16H13ClN4O3S/c1-11(22)13-5-3-7-15(9-13)21-16(18-19-20-21)25(23,24)10-12-4-2-6-14(17)8-12/h2-9H,10H2,1H3
InChIKey: VMFCIDSTIJTUES-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)c1cccc(c1)n2nnnc2[S](=O)(=O)Cc3cccc(Cl)c3
OpenEye OEToolkits 1.9.2CC(=O)c1cccc(c1)n2c(nnn2)S(=O)(=O)Cc3cccc(c3)Cl
ACDLabs 12.01CC(c1cccc(c1)n2c(nnn2)S(Cc3cccc(c3)Cl)(=O)=O)=O
Name:1-(3-{5-[(3-chlorobenzyl)sulfonyl]-1H-tetrazol-1-yl}phenyl)ethanone
ZINC: ZINC000004727717
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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