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BioLiP

PDB CCD ID: OU5
Number of entries in BioLiP: 2
Chemical formula: C20 H24 F2 N4 O3
InChI: InChI=1S/C20H24F2N4O3/c1-12-11-25(6-7-26(12)16-9-14(21)8-15(22)10-16)17(27)4-5-20(13-2-3-13)18(28)23-19(29)24-20/h8-10,12-13H,2-7,11H2,1H3,(H2,23,24,28,29)/t12-,20-/m0/s1
InChIKey: CMLVKUWQFZQPPS-YUNKPMOVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CN(CCN1c2cc(cc(c2)F)F)C(=O)CC[C@@]3(C(=O)NC(=O)N3)C4CC4
CACTVS 3.385C[CH]1CN(CCN1c2cc(F)cc(F)c2)C(=O)CC[C]3(NC(=O)NC3=O)C4CC4
CACTVS 3.385C[C@H]1CN(CCN1c2cc(F)cc(F)c2)C(=O)CC[C@]3(NC(=O)NC3=O)C4CC4
OpenEye OEToolkits 2.0.7CC1CN(CCN1c2cc(cc(c2)F)F)C(=O)CCC3(C(=O)NC(=O)N3)C4CC4
Name:(5~{S})-5-[3-[(3~{S})-4-[3,5-bis(fluoranyl)phenyl]-3-methyl-piperazin-1-yl]-3-oxidanylidene-propyl]-5-cyclopropyl-imidazolidine-2,4-dione
ChEMBL: CHEMBL4650334
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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