BioLiP

PDB

BioLiP

PDB CCD ID:

JZF

Number of entries in BioLiP:

Chemical formula:

C19 H29 N O6

InChI:

InChI=1S/C19H29NO6/c1-4-26-18(24)10-20-16(22)8-13(9-17(20)23)7-15(21)14-6-11(2)5-12(3)19(14)25/h11-15,21H,4-10H2,1-3H3/t11-,12-,14-,15+/m0/s1

InChIKey:

KWCVNASRVVSXHH-NZBPQXDJSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CCOC(=O)CN1C(=O)CC(C[C@@H](O)[C@@H]2C[C@@H](C)C[C@H](C)C2=O)CC1=O
OpenEye OEToolkits 1.7.0	CCOC(=O)CN1C(=O)CC(CC1=O)CC(C2CC(CC(C2=O)C)C)O
OpenEye OEToolkits 1.7.0	CCOC(=O)CN1C(=O)CC(CC1=O)C[C@H]([C@@H]2C[C@H](C[C@@H](C2=O)C)C)O
CACTVS 3.352	CCOC(=O)CN1C(=O)CC(C[CH](O)[CH]2C[CH](C)C[CH](C)C2=O)CC1=O
ACDLabs 11.02	O=C1C(C)CC(C)CC1C(O)CC2CC(=O)N(C(=O)C2)CC(=O)OCC

Name:

ethyl (4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}-2,6-dioxopiperidin-1-yl)acetate

ChEMBL:

CHEMBL333448

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).