BioLiP

PDB

BioLiP

PDB CCD ID:

A1LU1

Number of entries in BioLiP:

Chemical formula:

C20 H30 O2

InChI:

InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10,13,15-18,22H,4-9,11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-/m0/s1

InChIKey:

ANJQEDFWRSLVBR-VHUDCFPWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=CC(=O)C[CH]2CC[CH]3[CH]4CC[CH](O)[C]4(C)CC[CH]3[C]12C
OpenEye OEToolkits 2.0.7	CC1=CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C
OpenEye OEToolkits 2.0.7	CC1=CC(=O)C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C)C
CACTVS 3.385	CC1=CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C

Name:

(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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).