BioLiP

PDB

BioLiP

PDB CCD ID:

CKU

Number of entries in BioLiP:

Chemical formula:

C9 H17 N O4

InChI:

InChI=1S/C9H17NO4/c1-2-3-10-4-6(9(13)14)8(12)7(11)5-10/h6-8,11-12H,2-5H2,1H3,(H,13,14)/t6-,7+,8+/m0/s1

InChIKey:

RNWXBQBXRPVHBZ-XLPZGREQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCN1C[C@@H]([C@H]([C@@H](C1)O)O)C(=O)O
OpenEye OEToolkits 2.0.7	CCCN1CC(C(C(C1)O)O)C(=O)O
CACTVS 3.385	CCCN1C[CH](O)[CH](O)[CH](C1)C(O)=O
CACTVS 3.385	CCCN1C[C@@H](O)[C@H](O)[C@H](C1)C(O)=O

Name:

(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-1-propyl-piperidine-3-carboxylic acid

ChEMBL:

CHEMBL4441158

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).