BioLiP

PDB

BioLiP

PDB CCD ID:

15A

Number of entries in BioLiP:

Chemical formula:

C8 H17 N3 O4

InChI:

InChI=1S/C8H17N3O4/c9-1-2-10-8-7(15)6(14)5(13)4(3-12)11-8/h4-7,12-15H,1-3,9H2,(H,10,11)/t4-,5-,6+,7+/m1/s1

InChIKey:

ZLIQDFHJGBHZAQ-JWXFUTCRSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NCCN=C1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
CACTVS 3.341	NCCN=C1N[CH](CO)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04	OC1C(O)C(O)C(=N/CCN)/NC1CO
OpenEye OEToolkits 1.5.0	C(CN=C1C(C(C(C(N1)CO)O)O)O)N
OpenEye OEToolkits 1.5.0	C(C/N=C\1/[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O)N

Name:

(2Z,3R,4S,5R,6R)-2-[(2-aminoethyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol

ChEMBL:

CHEMBL1213402

ZINC:

ZINC000016052635

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).