BioLiP

PDB

BioLiP

PDB CCD ID:

1PL

Number of entries in BioLiP:

Chemical formula:

C15 H22 O2

InChI:

InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1

InChIKey:

DCFDRCCHOOORSB-JOXOIDLHSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C1=CC3C2(C1CCC2C)CC(C)(C)C3
OpenEye OEToolkits 1.5.0	CC1CCC2C13CC(CC3C=C2C(=O)O)(C)C
OpenEye OEToolkits 1.5.0	C[C@H]1CC[C@H]2[C@@]13CC(C[C@@H]3C=C2C(=O)O)(C)C
CACTVS 3.341	C[C@H]1CC[C@@H]2C(=C[C@H]3CC(C)(C)C[C@@]123)C(O)=O
CACTVS 3.341	C[CH]1CC[CH]2C(=C[CH]3CC(C)(C)C[C]123)C(O)=O

Name:

(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid

DrugBank:

DB06903

ZINC:

ZINC000035465268

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).