BioLiP

PDB

BioLiP

PDB CCD ID:

3HE

Number of entries in BioLiP:

Chemical formula:

C15 H23 N O4

InChI:

InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1

InChIKey:

YPHMISFOHDHNIV-FSZOTQKASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C2NC(=O)CC(CC(O)C1C(=O)C(C)CC(C)C1)C2
OpenEye OEToolkits 1.9.2	CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C
OpenEye OEToolkits 1.9.2	C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C
CACTVS 3.385	C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC(=O)NC(=O)C2
CACTVS 3.385	C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2

Name:

4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione

ChEMBL:

CHEMBL123292

ZINC:

ZINC000003872170

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).