BioLiP

PDB

BioLiP

PDB CCD ID:

RJW

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C
CACTVS 3.385	CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O)[CH]3C1)C(=C)c4ccccc4
CACTVS 3.385	CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@@H](O)[C@@H]3C1)C(=C)c4ccccc4
OpenEye OEToolkits 2.0.5	CCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.5	CCCCCCC1=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, 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).