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BioLiP

PDB CCD ID: BVI
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N5 O
InChI: InChI=1S/C20H23N5O/c1-13-18(12-22-25(13)16-7-9-26-10-8-16)23-20-21-11-15-3-2-4-17(14-5-6-14)19(15)24-20/h2-4,11-12,14,16H,5-10H2,1H3,(H,21,23,24)
InChIKey: FQSXQNNVERFAFF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5CC5
CACTVS 3.385Cc1n(ncc1Nc2ncc3cccc(C4CC4)c3n2)C5CCOCC5
ACDLabs 12.01Cc1n(ncc1Nc1nc2c(cccc2cn1)C1CC1)C1CCOCC1
Name:8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine
ChEMBL: CHEMBL5089933
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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