BioLiP

PDB

BioLiP

PDB CCD ID:

A1I1A

Number of entries in BioLiP:

Chemical formula:

C20 H26 O5

InChI:

InChI=1S/C20H26O5/c1-10(2)11-8-12-13(21)9-14-19(3,4)6-5-7-20(14,18(24)25)15(12)17(23)16(11)22/h8,10,14,22-23H,5-7,9H2,1-4H3,(H,24,25)/t14-,20+/m0/s1

InChIKey:

GMLJOVLWUITZJA-VBKZILBWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1cc2c(c(c1O)O)C3(CCCC(C3CC2=O)(C)C)C(=O)O
OpenEye OEToolkits 2.0.7	CC(C)c1cc2c(c(c1O)O)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C(=O)O
CACTVS 3.385	CC(C)c1cc2C(=O)C[CH]3C(C)(C)CCC[C]3(C(O)=O)c2c(O)c1O
CACTVS 3.385	CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2c(O)c1O

Name:

(4~{a}~{R},10~{a}~{S})-1,1-dimethyl-5,6-bis(oxidanyl)-9-oxidanylidene-7-propan-2-yl-3,4,10,10~{a}-tetrahydro-2~{H}-phenanthrene-4~{a}-carboxylic 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).