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BioLiP Library

PDB CCD ID: D4L
Number of entries in BioLiP: 1
Chemical formula: C25 H29 N7 O
InChI: InChI=1S/C25H29N7O/c1-16-5-6-19-20(13-16)28-25(17(2)26-19)21-14-23-29-22(31-9-3-4-10-31)15-24(32(23)30-21)27-18-7-11-33-12-8-18/h5-6,13-15,18,27H,3-4,7-12H2,1-2H3
InChIKey: RAFDNSUMEOQXMZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2nc(C)c(nc2c1)c3cc4nc(cc(NC5CCOCC5)n4n3)N6CCCC6
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)nc(c(n2)C)c3cc4nc(cc(n4n3)NC5CCOCC5)N6CCCC6
Name:2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine
ChEMBL: CHEMBL4594868
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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