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BioLiP

PDB CCD ID: K09
Number of entries in BioLiP: 2
Chemical formula: C23 H23 F N4
InChI: InChI=1S/C23H23FN4/c1-14(2)17-6-4-16(5-7-17)12-21-15(3)19(10-11-23-25-27-28-26-23)22-13-18(24)8-9-20(21)22/h4-9,12-14H,10-11H2,1-3H3,(H,25,26,27,28)/b21-12-
InChIKey: XBRDZHUUARVXDN-MTJSOVHGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)C(C)C)F)CCc4[nH]nnn4
CACTVS 3.385CC(C)c1ccc(cc1)C=C2C(=C(CCc3[nH]nnn3)c4cc(F)ccc24)C
CACTVS 3.385CC(C)c1ccc(cc1)/C=C2/C(=C(CCc3[nH]nnn3)c4cc(F)ccc24)C
ACDLabs 12.01Fc4ccc2c(C(=C(\C2=C\c1ccc(cc1)C(C)C)C)CCc3nnnn3)c4
OpenEye OEToolkits 1.7.6CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)C(C)C)F)CCc4[nH]nnn4
Name:5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
ChEMBL: CHEMBL4520775
ZINC: ZINC000098209061
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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