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BioLiP

PDB CCD ID: HU8
Number of entries in BioLiP: 3
Chemical formula: C28 H30 Cl2 F N7 O
InChI: InChI=1S/C28H30Cl2FN7O/c1-28(2,3)33-23(39)14-17-9-11-19(29)15-22(17)38-25(18-10-12-21(31)20(30)13-18)24(26-34-36-37-35-26)32-27(38)16-7-5-4-6-8-16/h9-13,15-16H,4-8,14H2,1-3H3,(H,33,39)(H,34,35,36,37)
InChIKey: SFBXQXHCYMXGGU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)Cc1ccc(cc1n2c(c(nc2C3CCCCC3)c4[nH]nnn4)c5ccc(c(c5)Cl)F)Cl
CACTVS 3.385CC(C)(C)NC(=O)Cc1ccc(Cl)cc1n2c(nc(c3[nH]nnn3)c2c4ccc(F)c(Cl)c4)C5CCCCC5
Name:~{N}-~{tert}-butyl-2-[4-chloranyl-2-[5-(3-chloranyl-4-fluoranyl-phenyl)-2-cyclohexyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl)imidazol-1-yl]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)(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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