BioLiP

PDB

BioLiP

PDB CCD ID:

IFL

Number of entries in BioLiP:

Chemical formula:

C6 H11 N O4

InChI:

InChI=1S/C6H11NO4/c8-2-3-1-7-6(11)5(10)4(3)9/h3-5,8-10H,1-2H2,(H,7,11)/t3-,4-,5+/m1/s1

InChIKey:

ARBXEMIAJIJEQI-WDCZJNDASA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1NCC(CO)C(O)C1O
OpenEye OEToolkits 1.5.0	C1C(C(C(C(=O)N1)O)O)CO
CACTVS 3.341	OC[CH]1CNC(=O)[CH](O)[CH]1O
CACTVS 3.341	OC[C@H]1CNC(=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	C1[C@@H]([C@H]([C@@H](C(=O)N1)O)O)CO

Name:

(3S,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-2-ONE;
ISOFAGOMINE LACTAM

ChEMBL:

CHEMBL1213445

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).