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BioLiP

PDB CCD ID: 992
Number of entries in BioLiP: 8
Chemical formula: C24 H18 Cl N3 O3
InChI: InChI=1S/C24H18ClN3O3/c1-13-3-5-16(10-17(13)23(29)30)31-24-26-20-11-18(19(25)12-21(20)27-24)14-4-6-22-15(9-14)7-8-28(22)2/h3-12H,1-2H3,(H,26,27)(H,29,30)
InChIKey: FHWSAZXFPUMKFL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c5cc(Oc4nc3cc(c1cc2c(cc1)n(cc2)C)c(Cl)cc3n4)ccc5C
OpenEye OEToolkits 1.9.2Cc1ccc(cc1C(=O)O)Oc2[nH]c3cc(c(cc3n2)c4ccc5c(c4)ccn5C)Cl
CACTVS 3.385Cn1ccc2cc(ccc12)c3cc4nc([nH]c4cc3Cl)Oc5ccc(C)c(c5)C(O)=O
Name:5-[[6-chloranyl-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-benzoic acid
ChEMBL: CHEMBL3393127
ZINC: ZINC000095921139
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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