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BioLiP

PDB CCD ID: LWJ
Number of entries in BioLiP: 2
Chemical formula: C20 H16 N6 O
InChI: InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)
InChIKey: BEMNJULZEQTDJY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1[nH]c2cc(ccc2n1)n3c(c(cn3)C(=O)c4cc5ccccc5[nH]4)N
CACTVS 3.385Cc1[nH]c2cc(ccc2n1)n3ncc(c3N)C(=O)c4[nH]c5ccccc5c4
ACDLabs 12.01O=C(c1c(N)n(nc1)c3cc2nc(nc2cc3)C)c5cc4ccccc4n5
Name:[5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4-yl](1H-indol-2-yl)methanone
ChEMBL: CHEMBL3907479
DrugBank: DB12903
ZINC: ZINC000098209140
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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