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BioLiP

PDB CCD ID: 2CY
Number of entries in BioLiP: 4
Chemical formula: C17 H17 F N4 O2
InChI: InChI=1S/C17H17FN4O2/c18-11-4-1-5-12(10-11)23-8-3-9-24-14-7-2-6-13-15(14)16(19)22-17(20)21-13/h1-2,4-7,10H,3,8-9H2,(H4,19,20,21,22)
InChIKey: WYNJMQXBACXTGZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02Fc3cccc(OCCCOc2c1c(nc(nc1N)N)ccc2)c3
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)OCCCOc2cccc3c2c(nc(n3)N)N
CACTVS 3.352Nc1nc(N)c2c(OCCCOc3cccc(F)c3)cccc2n1
Name:5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine
ZINC: ZINC000058631526
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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