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BioLiP

PDB CCD ID: I0J
Number of entries in BioLiP: 1
Chemical formula: C24 H29 N3 O2
InChI: InChI=1S/C24H29N3O2/c25-24-26-22-16-19(11-6-2-5-10-18-8-3-1-4-9-18)13-14-21(22)23(28)27(24)17-20-12-7-15-29-20/h1,3-4,8-9,13-14,16,20H,2,5-7,10-12,15,17H2,(H2,25,26)/t20-/m1/s1
InChIKey: RDQORSXQWHKSAX-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2cc(CCCCCc3ccccc3)ccc2C(=O)N1C[CH]4CCCO4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCCc2ccc3c(c2)N=C(N(C3=O)CC4CCCO4)N
CACTVS 3.385NC1=Nc2cc(CCCCCc3ccccc3)ccc2C(=O)N1C[C@H]4CCCO4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCCc2ccc3c(c2)N=C(N(C3=O)C[C@H]4CCCO4)N
Name:2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one
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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