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BioLiP

PDB CCD ID: F4B
Number of entries in BioLiP: 2
Chemical formula: C21 H19 N5 O
InChI: InChI=1S/C21H19N5O/c22-11-4-7-15-8-9-18(27-15)21-25-17-13-24-20-16(10-12-23-20)19(17)26(21)14-5-2-1-3-6-14/h4,7-10,12-14H,1-3,5-6H2,(H,23,24)/b7-4+
InChIKey: UUVPPNMLZDVPOR-QPJJXVBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N#C/C=C/c1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
OpenEye OEToolkits 2.0.6c1cc(oc1C=CC#N)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4
OpenEye OEToolkits 2.0.6c1cc(oc1/C=C/C#N)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4
CACTVS 3.385N#CC=Cc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
Name:(~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile
ChEMBL: CHEMBL4128266
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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