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BioLiP

PDB CCD ID: 7AC
Number of entries in BioLiP: 4
Chemical formula: C16 H13 Cl N4
InChI: InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3
InChIKey: YJLVMTVZVJSNHG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc3ccccc3c1c(C#N)cc2ncn(c2c1CN)C
OpenEye OEToolkits 1.5.0Cn1cnc2c1c(c(c(c2)C#N)c3ccccc3Cl)CN
CACTVS 3.341Cn1cnc2cc(C#N)c(c(CN)c12)c3ccccc3Cl
Name:7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile
ChEMBL: CHEMBL272114
DrugBank: DB07239
ZINC: ZINC000029125222
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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