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BioLiP

PDB CCD ID: A6Y
Number of entries in BioLiP: 3
Chemical formula: C22 H21 N3 O
InChI: InChI=1S/C22H21N3O/c1-15-7-8-16(2)18(13-15)14-25-20-6-4-3-5-19(20)24-22(25)21(26)17-9-11-23-12-10-17/h3-13,21,26H,14H2,1-2H3/t21-/m0/s1
InChIKey: MKABLXAUPLCAHG-NRFANRHFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cccc3c1n(Cc2c(ccc(c2)C)C)c(n3)C(O)c4ccncc4
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)Cn2c3ccccc3nc2C(c4ccncc4)O)C
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)Cn2c3ccccc3nc2[C@H](c4ccncc4)O)C
CACTVS 3.385Cc1ccc(C)c(Cn2c3ccccc3nc2[CH](O)c4ccncc4)c1
CACTVS 3.385Cc1ccc(C)c(Cn2c3ccccc3nc2[C@@H](O)c4ccncc4)c1
Name:(S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
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)(download the PDF file).
  • 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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