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BioLiP

PDB CCD ID: 0VN
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N4
InChI: InChI=1S/C18H18N4/c1-18(2,3)13-5-7-14(8-6-13)20-17-21-15-9-4-12(11-19)10-16(15)22-17/h4-10H,1-3H3,(H2,20,21,22)
InChIKey: BQPYYTDDPDJCGA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc2ccc3nc(Nc1ccc(cc1)C(C)(C)C)nc3c2
CACTVS 3.370CC(C)(C)c1ccc(Nc2[nH]c3cc(ccc3n2)C#N)cc1
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)Nc2[nH]c3cc(ccc3n2)C#N
Name:2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile
ChEMBL: CHEMBL2071612
ZINC: ZINC000082740559
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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