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BioLiP

PDB CCD ID: HOI
Number of entries in BioLiP: 2
Chemical formula: C31 H29 N3 O5
InChI: InChI=1S/C31H29N3O5/c1-20(35)32-24-12-14-25(15-13-24)39-19-23-17-22(11-16-28(23)38-2)30-33-26-9-6-10-27(36)29(26)31(37)34(30)18-21-7-4-3-5-8-21/h3-17,30,33,36H,18-19H2,1-2H3,(H,32,35)/t30-/m0/s1
InChIKey: JRVXFGNCHKHBPA-PMERELPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1)OCc2cc(ccc2OC)C3Nc4cccc(c4C(=O)N3Cc5ccccc5)O
CACTVS 3.385COc1ccc(cc1COc2ccc(NC(C)=O)cc2)[CH]3Nc4cccc(O)c4C(=O)N3Cc5ccccc5
CACTVS 3.385COc1ccc(cc1COc2ccc(NC(C)=O)cc2)[C@H]3Nc4cccc(O)c4C(=O)N3Cc5ccccc5
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1)OCc2cc(ccc2OC)[C@H]3Nc4cccc(c4C(=O)N3Cc5ccccc5)O
Name:~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide
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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