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BioLiP

PDB CCD ID: 97E
Number of entries in BioLiP: 1
Chemical formula: C26 H15 Cl N8 O
InChI: InChI=1S/C26H15ClN8O/c27-19-3-1-2-4-22(19)35-24(32-33-25(35)20-11-12-29-15-30-20)17-6-8-18(9-7-17)34-23-10-5-16(14-28)13-21(23)31-26(34)36/h1-13,15H,(H,31,36)
InChIKey: GQOVEMXVWLBEGU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(cc6NC5=O)C#N)Cl
CACTVS 3.385Clc1ccccc1n2c(nnc2c3ccncn3)c4ccc(cc4)N5C(=O)Nc6cc(ccc56)C#N
Name:1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile
ChEMBL: CHEMBL4064869
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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