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BioLiP

PDB CCD ID: K08
Number of entries in BioLiP: 2
Chemical formula: C23 H24 N4
InChI: InChI=1S/C23H24N4/c1-15(2)18-10-8-17(9-11-18)14-22-16(3)19(12-13-23-24-26-27-25-23)20-6-4-5-7-21(20)22/h4-11,14-15H,12-13H2,1-3H3,(H,24,25,26,27)/b22-14-
InChIKey: QSWFMFNUTKAURC-HMAPJEAMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC\1=C(c2ccccc2/C1=C\c3ccc(cc3)C(C)C)CCc4[nH]nnn4
CACTVS 3.385CC(C)c1ccc(cc1)/C=C2/C(=C(CCc3[nH]nnn3)c4ccccc24)C
CACTVS 3.385CC(C)c1ccc(cc1)C=C2C(=C(CCc3[nH]nnn3)c4ccccc24)C
ACDLabs 12.01n1nnnc1CCC3=C(\C(=C\c2ccc(cc2)C(C)C)c4ccccc34)C
OpenEye OEToolkits 1.7.6CC1=C(c2ccccc2C1=Cc3ccc(cc3)C(C)C)CCc4[nH]nnn4
Name:5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
ChEMBL: CHEMBL4531596
ZINC: ZINC000098209060
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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