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BioLiP Library

PDB CCD ID: BZ9
Number of entries in BioLiP: 1
Chemical formula: C28 H23 N7 O
InChI: InChI=1S/C28H23N7O/c1-17-16-24(35-28-33-22-11-5-6-12-23(22)34-28)18-8-3-4-9-19(18)25(17)36-26-20(10-7-14-30-26)21-13-15-31-27(29-2)32-21/h3-16H,1-2H3,(H,29,31,32)(H2,33,34,35)
InChIKey: JXKDTYDBDDKIPY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CNc1nccc(n1)c2cccnc2Oc3c(C)cc(Nc4[nH]c5ccccc5n4)c6ccccc36
ACDLabs 10.04n1ccc(nc1NC)c6cccnc6Oc3c2c(cccc2)c(cc3C)Nc5nc4ccccc4n5
OpenEye OEToolkits 1.5.0Cc1cc(c2ccccc2c1Oc3c(cccn3)c4ccnc(n4)NC)Nc5[nH]c6ccccc6n5
Name:N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine
ChEMBL: CHEMBL458023
ZINC: ZINC000039115026
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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