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BioLiP Library

PDB CCD ID: 6WZ
Number of entries in BioLiP: 2
Chemical formula: C23 H22 F4 N4 O3
InChI: InChI=1S/C23H22F4N4O3/c1-14-11-29(8-9-30(14)13-23(25,26)27)21(33)17-10-15(6-7-18(17)24)12-31-19-5-3-2-4-16(19)20(32)28-22(31)34/h2-7,10,14H,8-9,11-13H2,1H3,(H,28,32,34)/t14-/m1/s1
InChIKey: WJSBPAZKQYZPAE-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1CN(CCN1CC(F)(F)F)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
OpenEye OEToolkits 2.0.5C[C@@H]1CN(CCN1CC(F)(F)F)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
OpenEye OEToolkits 2.0.5CC1CN(CCN1CC(F)(F)F)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
CACTVS 3.385C[CH]1CN(CCN1CC(F)(F)F)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
Name:1-[[4-fluoranyl-3-[(3R)-3-methyl-4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
ChEMBL: CHEMBL5073596
ZINC: ZINC000584905228
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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