BioLiP

PDB

BioLiP

PDB CCD ID:

RQX

Number of entries in BioLiP:

Chemical formula:

C15 H21 N O3

InChI:

InChI=1S/C15H21NO3/c1-5-6-9(2)7-8-11-10(3)13(17)12(16)15(19-4)14(11)18/h7H,5-6,8,16H2,1-4H3/b9-7+

InChIKey:

FKFYBWHBXHCWCD-VQHVLOKHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCC(=CCC1=C(C(=O)C(=C(C1=O)OC)N)C)C
OpenEye OEToolkits 1.7.6	CCC/C(=C/CC1=C(C(=O)C(=C(C1=O)OC)N)C)/C
CACTVS 3.370	CCCC(/C)=C/CC1=C(C)C(=O)C(=C(OC)C1=O)N
CACTVS 3.370	CCCC(C)=CCC1=C(C)C(=O)C(=C(OC)C1=O)N
ACDLabs 12.01	O=C1C(=C(C(=O)C(=C1OC)N)C)C\C=C(/C)CCC

Name:

2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione

ZINC:

ZINC000103555753

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).