BioLiP

PDB

BioLiP

PDB CCD ID:

4YP

Number of entries in BioLiP:

Chemical formula:

C18 H25 N O3

InChI:

InChI=1S/C18H25NO3/c1-11(2)7-6-8-12(3)9-10-14-13(4)16(20)15(19)18(22-5)17(14)21/h7,9H,6,8,10,19H2,1-5H3/b12-9+

InChIKey:

WWFOMDYINFXROF-FMIVXFBMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC1=C(C(=O)C(=C(C1=O)N)OC)CC=C(C)CCC=C(C)C
CACTVS 3.385	COC1=C(N)C(=O)C(=C(CC=C(C)CCC=C(C)C)C1=O)C
OpenEye OEToolkits 1.9.2	CC1=C(C(=O)C(=C(C1=O)N)OC)C/C=C(\C)/CCC=C(C)C
CACTVS 3.385	COC1=C(N)C(=O)C(=C(C/C=C(C)/CCC=C(C)C)C1=O)C
ACDLabs 12.01	CC(=[C@H]CCC(=[C@H]CC=1C(C(=C(C(C=1C)=O)N)OC)=O)C)C

Name:

2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione;
rhodoquinone-2

ZINC:

ZINC000263621203

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).