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BioLiP

PDB CCD ID: RJW
Number of entries in BioLiP: 2
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-/m0/s1
InChIKey: ZFXMYHPLTQTTFW-REUBFRLUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O)[CH]3C1)C(=C)c4ccccc4
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@@H](O)[C@@H]3C1)C(=C)c4ccccc4
OpenEye OEToolkits 2.0.5CCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.5CCCCCCC1=C([C@@]2(CC[C@H]([C@@H]2C1)O)C(=C)c3ccccc3)c4ccccc4
Name:(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
ChEMBL: CHEMBL1765959
ZINC: ZINC000071318097
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)(download the PDF file).
  • 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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