BioLiP

PDB

BioLiP

PDB CCD ID:

0WU

Number of entries in BioLiP:

Chemical formula:

C10 H14 O

InChI:

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1

InChIKey:

ULDHMXUKGWMISQ-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(=C)[C@H]1CC=C(C)C(=O)C1
OpenEye OEToolkits 1.7.6	CC1=CC[C@@H](CC1=O)C(=C)C
ACDLabs 12.01	O=C1C(=CCC(C(=C)\C)C1)C
CACTVS 3.370	CC(=C)[CH]1CC=C(C)C(=O)C1
OpenEye OEToolkits 1.7.6	CC1=CCC(CC1=O)C(=C)C

Name:

(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one;
S-carvone

ChEMBL:

CHEMBL501949

ZINC:

ZINC000000968102

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).