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BioLiP

PDB CCD ID: ILS
Number of entries in BioLiP: 4
Chemical formula: C19 H22 N6 O2
InChI: InChI=1S/C19H22N6O2/c1-23-15-7-4-3-6-14(15)22-16(23)8-9-20-18(26)17-13(12-21-24(17)2)19(27)25-10-5-11-25/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,26)
InChIKey: RDRUHVXSVRSDJK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2ccccc2nc1CCNC(=O)c3c(cnn3C)C(=O)N4CCC4
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc4ccccc4n3C
ACDLabs 12.01O=C(c1cnn(C)c1C(=O)NCCc1nc2ccccc2n1C)N1CCC1
Name:4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
ChEMBL: CHEMBL3649521
ZINC: ZINC000144077503
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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