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BioLiP

PDB CCD ID: YUO
Number of entries in BioLiP: 1
Chemical formula: C19 H20 Cl N3 O4 S
InChI: InChI=1S/C19H20ClN3O4S/c1-12-4-5-14(16(20)8-12)13-9-15(19(24)25)18-17(10-13)21-11-23(18)7-3-6-22-28(2,26)27/h4-5,8-11,22H,3,6-7H2,1-2H3,(H,24,25)
InChIKey: CQJAMPJIDLKVNT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3CCCNS(=O)(=O)C)C(=O)O
CACTVS 3.385Cc1ccc(c(Cl)c1)c2cc3ncn(CCCN[S](C)(=O)=O)c3c(c2)C(O)=O
ACDLabs 12.01Cc1ccc(c2cc3ncn(CCCNS(C)(=O)=O)c3c(c2)C(=O)O)c(Cl)c1
Name:(5M)-5-(2-chloro-4-methylphenyl)-1-{3-[(methanesulfonyl)amino]propyl}-1H-benzimidazole-7-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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