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BioLiP

PDB CCD ID: KPK
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N2 O2 S2
InChI: InChI=1S/C21H20N2O2S2/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22-21(23)26-11-5-10-19(24)25/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25)
InChIKey: YSOMBHFITHOMPW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cccc2scc(Cn3c(SCCCC(O)=O)nc4ccccc34)c12
OpenEye OEToolkits 1.7.6Cc1cccc2c1c(cs2)Cn3c4ccccc4nc3SCCCC(=O)O
ACDLabs 12.01O=C(O)CCCSc2nc1ccccc1n2Cc3c4c(cccc4sc3)C
Name:4-({1-[(4-methyl-1-benzothiophen-3-yl)methyl]-1H-benzimidazol-2-yl}sulfanyl)butanoic acid
ChEMBL: CHEMBL1807642
ZINC: ZINC000034608219
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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