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BioLiP

PDB CCD ID: DD1
Number of entries in BioLiP: 1
Chemical formula: C21 H24 F N5 O
InChI: InChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)
InChIKey: GYKIQIOWVKCVBP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Fc1c(cccc1)CN2CCC(CC2)COc4c3c(nc(nc3ccc4)N)N
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN2CCC(CC2)COc3cccc4c3c(nc(n4)N)N)F
CACTVS 3.341Nc1nc(N)c2c(OCC3CCN(CC3)Cc4ccccc4F)cccc2n1
Name:5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
ChEMBL: CHEMBL251429
DrugBank: DB07642
ZINC: ZINC000028971675
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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