SEQ2FUN

BioLiP

PDB CCD ID: QU7
Number of entries in BioLiP: 1
Chemical formula: C28 H34 O
InChI: InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m1/s1
InChIKey: ZFXMYHPLTQTTFW-FULLSBAXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C@]3(CC[C@H](O)[C@H]3C1)C(=C)c4ccccc4
OpenEye OEToolkits 2.0.7CCCCCCC1=C([C@]2(CC[C@@H]([C@H]2C1)O)C(=C)c3ccccc3)c4ccccc4
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O)[CH]3C1)C(=C)c4ccccc4
ACDLabs 12.01C21CC(=C(C1(CCC2O)/C(c3ccccc3)=C)c4ccccc4)CCCCCC
OpenEye OEToolkits 2.0.7CCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3ccccc3)c4ccccc4
Name:(1S,3aS,6aS)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol;
SS-RJW100
ChEMBL: CHEMBL5271417
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).