BioLiP

PDB

BioLiP

PDB CCD ID:

A1MCX

Number of entries in BioLiP:

Chemical formula:

C26 H36 O3

InChI:

InChI=1S/C26H36O3/c1-6-17-13-26(14-18-9-7-8-10-19(18)15-26)22-20(17)12-11-16(2)21(22)23(24(27)28)29-25(3,4)5/h11-13,18-19,23H,6-10,14-15H2,1-5H3,(H,27,28)/t18-,19-,23+/m1/s1

InChIKey:

WKRWRLKEDSHXLQ-PWHSHALESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC1=CC2(CC3CCCCC3C2)c4c1ccc(c4C(C(=O)O)OC(C)(C)C)C
OpenEye OEToolkits 2.0.7	CCC1=CC2(C[C@H]3CCCC[C@@H]3C2)c4c1ccc(c4[C@@H](C(=O)O)OC(C)(C)C)C
CACTVS 3.385	CCC1=CC2(C[C@H]3CCCC[C@@H]3C2)c4c1ccc(C)c4[C@H](OC(C)(C)C)C(O)=O
CACTVS 3.385	CCC1=CC2(C[CH]3CCCC[CH]3C2)c4c1ccc(C)c4[CH](OC(C)(C)C)C(O)=O

Name:

(2~{S})-2-[(3~{a}~{R},7~{a}~{R})-1'-ethyl-5'-methyl-spiro[1,3,3~{a},4,5,6,7,7~{a}-octahydroindene-2,3'-indene]-4'-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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).