BioLiP

PDB

BioLiP

PDB CCD ID:

WO0

Number of entries in BioLiP:

Chemical formula:

C17 H30 O3

InChI:

InChI=1S/C17H30O3/c1-11-8-12-13(9-17(11,20)10-14(18)19)16(4,5)7-6-15(12,2)3/h11-13,20H,6-10H2,1-5H3,(H,18,19)/t11-,12+,13+,17-/m0/s1

InChIKey:

ROMWJRAXZKFARW-ZBYUQBLASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CC2C(CC1(CC(=O)O)O)C(CCC2(C)C)(C)C
OpenEye OEToolkits 2.0.7	C[C@H]1C[C@@H]2[C@@H](C[C@@]1(CC(=O)O)O)C(CCC2(C)C)(C)C
CACTVS 3.385	C[C@H]1C[C@@H]2[C@@H](C[C@]1(O)CC(O)=O)C(C)(C)CCC2(C)C
ACDLabs 12.01	O=C(O)CC1(O)CC2C(CC1C)C(C)(C)CCC2(C)C
CACTVS 3.385	C[CH]1C[CH]2[CH](C[C]1(O)CC(O)=O)C(C)(C)CCC2(C)C

Name:

[(2S,3S,4aR,8aR)-2-hydroxy-3,5,5,8,8-pentamethyldecahydronaphthalen-2-yl]acetic 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).