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BioLiP

PDB CCD ID: 775
Number of entries in BioLiP: 2
Chemical formula: C17 H16 Cl N5 O
InChI: InChI=1S/C17H16ClN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,21H,2-3,10H2,1H3,(H,20,22)
InChIKey: WMUCQGGTSRVMIG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2N1
OpenEye OEToolkits 1.9.2CCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3)Cl)C#N)N1
ACDLabs 12.01CCCC=1Nc2n(C(C=1)=O)nc(c2C#N)NCc3ccc(Cl)cc3
Name:2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
ChEMBL: CHEMBL3617094
ZINC: ZINC000473249395
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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