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BioLiP

PDB CCD ID: 75P
Number of entries in BioLiP: 1
Chemical formula: C24 H38 N6 O2
InChI: InChI=1S/C24H38N6O2/c1-31-21-17-19-20(18-22(21)32-16-9-25)27-24(30-14-7-8-15-30)28-23(19)26-10-3-2-4-11-29-12-5-6-13-29/h17-18H,2-16,25H2,1H3,(H,26,27,28)
InChIKey: UEDAXBZCRLISHC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c12cc(OCCN)c(OC)cc1c(nc(n2)N3CCCC3)NCCCCCN4CCCC4
OpenEye OEToolkits 2.0.5COc1cc2c(cc1OCCN)nc(nc2NCCCCCN3CCCC3)N4CCCC4
CACTVS 3.385COc1cc2c(NCCCCCN3CCCC3)nc(nc2cc1OCCN)N4CCCC4
Name:7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine
ChEMBL: CHEMBL4793474
ZINC: ZINC000584905211
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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