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BioLiP

PDB CCD ID: RQI
Number of entries in BioLiP: 1
Chemical formula: C14 H11 F N4 O3 S
InChI: InChI=1S/C14H11FN4O3S/c15-8-4-10-9(17-6-18-10)3-7(8)13(20)16-2-1-12-19-11(5-23-12)14(21)22/h3-6H,1-2H2,(H,16,20)(H,17,18)(H,21,22)
InChIKey: MWIHDBPJGZGAQB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1csc(CCNC(=O)c2cc3nc[nH]c3cc2F)n1
ACDLabs 12.01Fc1cc2[NH]cnc2cc1C(=O)NCCc1nc(cs1)C(=O)O
OpenEye OEToolkits 2.0.7c1c(c(cc2c1nc[nH]2)F)C(=O)NCCc3nc(cs3)C(=O)O
Name:2-{2-[(6-fluoro-1H-benzimidazole-5-carbonyl)amino]ethyl}-1,3-thiazole-4-carboxylic acid
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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