BioLiP

PDB

BioLiP

PDB CCD ID:

E8X

Number of entries in BioLiP:

Chemical formula:

C12 H23 N O4

InChI:

InChI=1S/C12H23NO4/c1-2-3-4-5-6-8-10(12(16)17)11(15)9(14)7-13-8/h8-11,13-15H,2-7H2,1H3,(H,16,17)/t8-,9+,10-,11-/m0/s1

InChIKey:

RRWNAAJMVJWKAM-VLEAKVRGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(O)=O
OpenEye OEToolkits 2.0.7	CCCCCC[C@H]1[C@@H]([C@H]([C@@H](CN1)O)O)C(=O)O
CACTVS 3.385	CCCCCC[CH]1NC[CH](O)[CH](O)[CH]1C(O)=O
OpenEye OEToolkits 2.0.7	CCCCCCC1C(C(C(CN1)O)O)C(=O)O

Name:

(2~{S},3~{S},4~{R},5~{R})-2-hexyl-4,5-bis(oxidanyl)piperidine-3-carboxylic acid

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).