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BioLiP

PDB CCD ID: 9S6
Number of entries in BioLiP: 3
Chemical formula: C30 H36 N2 O2
InChI: InChI=1S/C30H36N2O2/c1-23(2)31-17-19-32(20-18-31)27-15-13-25(14-16-27)30(26-10-6-11-28(34)22-26)29(12-7-21-33)24-8-4-3-5-9-24/h3-6,8-11,13-16,22-23,33-34H,7,12,17-21H2,1-2H3/b30-29+
InChIKey: MVDJTCFLEZIJEJ-QVIHXGFCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)N1CCN(CC1)c2ccc(cc2)/C(c3cccc(O)c3)=C(/CCCO)c4ccccc4
OpenEye OEToolkits 2.0.6CC(C)N1CCN(CC1)c2ccc(cc2)C(=C(CCCO)c3ccccc3)c4cccc(c4)O
CACTVS 3.385CC(C)N1CCN(CC1)c2ccc(cc2)C(c3cccc(O)c3)=C(CCCO)c4ccccc4
OpenEye OEToolkits 2.0.6CC(C)N1CCN(CC1)c2ccc(cc2)/C(=C(/CCCO)\c3ccccc3)/c4cccc(c4)O
Name:3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
ChEMBL: CHEMBL4597874
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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