BioLiP

PDB

BioLiP

PDB CCD ID:

IT9

Number of entries in BioLiP:

Chemical formula:

C10 H14 O

InChI:

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1

InChIKey:

SEZLYIWMVRUIKT-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC1=CC(=O)[C@H](CC1)C(=C)C
CACTVS 3.385	CC(=C)[CH]1CCC(=CC1=O)C
OpenEye OEToolkits 2.0.5	CC1=CC(=O)C(CC1)C(=C)C
CACTVS 3.385	CC(=C)[C@H]1CCC(=CC1=O)C

Name:

(-)-Isopiperitenone

ZINC:

ZINC000100065020

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).