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BioLiP Library

PDB CCD ID: JAY
Number of entries in BioLiP: 1
Chemical formula: C35 H33 F2 N5 O2
InChI: InChI=1S/C35H33F2N5O2/c36-28-13-5-1-9-24(28)32-38-30-15-7-3-11-26(30)34(43)41(32)22-21-40-19-17-23(18-20-40)42-33(25-10-2-6-14-29(25)37)39-31-16-8-4-12-27(31)35(42)44/h1-16,23,32-33,38-39H,17-22H2/t32-,33-/m1/s1
InChIKey: ZMXNWFRGUZJFLG-CZNDPXEESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[CH](Nc6ccccc6C5=O)c7ccccc7F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5C(Nc6ccccc6C5=O)c7ccccc7F)F
CACTVS 3.385Fc1ccccc1[C@@H]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](Nc6ccccc6C5=O)c7ccccc7F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)[C@@H]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](Nc6ccccc6C5=O)c7ccccc7F)F
Name:(2R)-2-(2-fluorophenyl)-3-[2-[4-[(2R)-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one
ChEMBL: CHEMBL4090695
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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