BioLiP

PDB

BioLiP

PDB CCD ID:

B89

Number of entries in BioLiP:

Chemical formula:

C17 H24 Cl N O4

InChI:

InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+/t13-/m0/s1

InChIKey:

IOYNQIMAUDJVEI-FGWLPLFYSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	Cl[C@H]=CCO\N=C(\C=2C(=O)CC(C1CCOCC1)CC=2O)CC
CACTVS 3.352	CCC(=NOCC=CCl)C1=C(O)C[CH](CC1=O)C2CCOCC2
OpenEye OEToolkits 1.7.0	CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O
OpenEye OEToolkits 1.7.0	CC/C(=N\OC/C=C/Cl)/C1=C(C[C@@H](CC1=O)C2CCOCC2)O
CACTVS 3.352	CC\C(=N/OC/C=C/Cl)C1=C(O)C[C@@H](CC1=O)C2CCOCC2

Name:

(5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one;
tepraloxydim

ZINC:

ZINC000013539408

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).