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BioLiP Library

PDB CCD ID: 4W4
Number of entries in BioLiP: 2
Chemical formula: C18 H17 Cl F N5 O
InChI: InChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24)
InChIKey: MRXJYWNXFPIXSE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2N1
OpenEye OEToolkits 1.9.2CCCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3F)Cl)C#N)N1
ACDLabs 12.01CCCCC3=CC(=O)n2nc(NCc1ccc(cc1F)Cl)c(c2N3)C#N
Name:5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
ChEMBL: CHEMBL3617082
ZINC: ZINC000473248267
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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