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BioLiP

PDB CCD ID: Z81
Number of entries in BioLiP: 1
Chemical formula: C21 H16 F2 N4 O
InChI: InChI=1S/C21H16F2N4O/c1-27-19(28)21(26-20(27)24,14-7-9-25-10-8-14)15-4-2-3-13(11-15)17-12-16(22)5-6-18(17)23/h2-12H,1H3,(H2,24,26)/t21-/m1/s1
InChIKey: RKYFABJLGJZOBA-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CN1C(=N[C@](C1=O)(c2ccncc2)c3cccc(c3)c4cc(F)ccc4F)N
CACTVS 3.352CN1C(=N[C](C1=O)(c2ccncc2)c3cccc(c3)c4cc(F)ccc4F)N
OpenEye OEToolkits 1.7.0CN1C(=O)C(N=C1N)(c2ccncc2)c3cccc(c3)c4cc(ccc4F)F
OpenEye OEToolkits 1.7.0CN1C(=O)[C@@](N=C1N)(c2ccncc2)c3cccc(c3)c4cc(ccc4F)F
Name:(5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one;
4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID
ChEMBL: CHEMBL1092788
ZINC: ZINC000049070014
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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