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BioLiP

PDB CCD ID: RKO
Number of entries in BioLiP: 6
Chemical formula: C14 H11 Cl N4 O S
InChI: InChI=1S/C14H11ClN4OS/c15-9-5-6-12(16-7-9)19-13(20)8-21-14-17-10-3-1-2-4-11(10)18-14/h1-7H,8H2,(H,17,18)(H,16,19,20)
InChIKey: OOYJNUNOVRCHJZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(NC(=O)CSc2[nH]c3ccccc3n2)nc1
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)[nH]c(n2)SCC(=O)Nc3ccc(cn3)Cl
Name:2-(1~{H}-benzimidazol-2-ylsulfanyl)-~{N}-(5-chloranylpyridin-2-yl)ethanamide
ZINC: ZINC000000051639
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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