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BioLiP

PDB CCD ID: C7N
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N O
InChI: InChI=1S/C21H21NO/c1-22-12-10-16(11-13-22)21-19-5-3-2-4-15(19)6-7-17-14-18(23)8-9-20(17)21/h2-9,14,23H,10-13H2,1H3
InChIKey: SJMZFTTXPYYBAG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCC(CC1)=C2c3ccccc3C=Cc4cc(O)ccc24
OpenEye OEToolkits 2.0.6CN1CCC(=C2c3ccccc3C=Cc4c2ccc(c4)O)CC1
Name:2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol
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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