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BioLiP

PDB CCD ID: YQL
Number of entries in BioLiP: 1
Chemical formula: C20 H20 Cl N3 O3
InChI: InChI=1S/C20H20ClN3O3/c1-12-2-3-14(16(21)8-12)13-9-15(20(25)26)19-17(10-13)22-18(23-19)11-24-4-6-27-7-5-24/h2-3,8-10H,4-7,11H2,1H3,(H,22,23)(H,25,26)
InChIKey: VUKBMIDXDNOSLK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)CN4CCOCC4)C(=O)O
ACDLabs 12.01O=C(O)c1cc(cc2[NH]c(CN3CCOCC3)nc12)c1ccc(C)cc1Cl
CACTVS 3.385Cc1ccc(c(Cl)c1)c2cc3[nH]c(CN4CCOCC4)nc3c(c2)C(O)=O
Name:(6M)-6-(2-chloro-4-methylphenyl)-2-[(morpholin-4-yl)methyl]-1H-benzimidazole-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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