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BioLiP

PDB CCD ID: 5BE
Number of entries in BioLiP: 1
Chemical formula: C21 H28 N6 O
InChI: InChI=1S/C21H28N6O/c1-12(2)14-5-6-16-17(11-14)24-20(23-16)19-18(13(3)25-26-19)21(28)22-15-7-9-27(4)10-8-15/h5-6,11-12,15H,7-10H2,1-4H3,(H,22,28)(H,23,24)(H,25,26)
InChIKey: PFGGMNGDLVJXNC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1c(c([nH]n1)c2[nH]c3ccc(cc3n2)C(C)C)C(=O)NC4CCN(CC4)C
ACDLabs 12.01O=C(c3c(c2nc1cc(ccc1n2)C(C)C)nnc3C)NC4CCN(C)CC4
CACTVS 3.370CC(C)c1ccc2[nH]c(nc2c1)c3[nH]nc(C)c3C(=O)NC4CCN(C)CC4
Name:3-methyl-5-[5-(1-methylethyl)-1H-benzimidazol-2-yl]-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
ZINC: ZINC000066166269
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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