BioLiP

PDB

BioLiP

PDB CCD ID:

17B

Number of entries in BioLiP:

Chemical formula:

C10 H21 N3 O4

InChI:

InChI=1S/C10H21N3O4/c11-3-1-2-4-12-10-9(17)8(16)7(15)6(5-14)13-10/h6-9,14-17H,1-5,11H2,(H,12,13)/t6-,7-,8+,9+/m1/s1

InChIKey:

ZLLQXILWWIGNJJ-HXFLIBJXSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL1213438

ZINC:

ZINC000016052636

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).