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BioLiP

PDB CCD ID: 9O2
Number of entries in BioLiP: 1
Chemical formula: C25 H25 N5 O
InChI: InChI=1S/C25H25N5O/c1-2-23(31)28-20-10-6-9-18(15-20)24-29-22-16-19(26)11-12-21(22)25(30-24)27-14-13-17-7-4-3-5-8-17/h3-12,15-16H,2,13-14,26H2,1H3,(H,28,31)(H,27,29,30)
InChIKey: VKNJKOQEMPCERA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4ccccc4)N
CACTVS 3.385CCC(=O)Nc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2
Name:~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide
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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