BioLiP

PDB

BioLiP

PDB CCD ID:

7H6

Number of entries in BioLiP:

Chemical formula:

C15 H24 O3

InChI:

InChI=1S/C15H24O3/c1-9(2)11-4-5-12(14(17)18)15(11)7-6-10(3)13(16)8-15/h6,9,11-13,16H,4-5,7-8H2,1-3H3,(H,17,18)/t11-,12+,13-,15-/m0/s1

InChIKey:

ZIOMQRRFPWLXDN-XFMPKHEZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=CCC2(CC1O)C(CCC2C(=O)O)C(C)C
CACTVS 3.385	CC(C)[C@@H]1CC[C@H](C(O)=O)[C@]12CC=C(C)[C@@H](O)C2
ACDLabs 12.01	C12(C(CCC1C(C)C)C(O)=O)CC(O)C(C)=CC2
CACTVS 3.385	CC(C)[CH]1CC[CH](C(O)=O)[C]12CC=C(C)[CH](O)C2
OpenEye OEToolkits 2.0.6	CC1=CC[C@]2(C[C@@H]1O)[C@@H](CC[C@@H]2C(=O)O)C(C)C

Name:

(1S,4S,5S,9S)-9-hydroxy-8-methyl-4-(propan-2-yl)spiro[4.5]dec-7-ene-1-carboxylic acid

ChEMBL:

CHEMBL4529787

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).