BioLiP

PDB

BioLiP

PDB CCD ID:

FHN

Number of entries in BioLiP:

Chemical formula:

C7 H16 N O5

InChI:

InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/p+1/t3-,4-,5+,6+/m0/s1

InChIKey:

CLVUFWXGNIFGNC-UNTFVMJOSA-O

SMILES:

Software	SMILES
CACTVS 3.352	OC[CH]1[NH2+][CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.6.1	C([C@H]1[C@H](C([C@@H]([C@@H]([NH2+]1)CO)O)O)O)O
OpenEye OEToolkits 1.6.1	C(C1C(C(C(C([NH2+]1)CO)O)O)O)O
CACTVS 3.352	OC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04	OC1C(CO)[NH2+]C(C(O)C1O)CO

Name:

(2S,3R,5R,6S)-3,4,5-TRIHYDROXY-2,6-BIS(HYDROXYMETHYL)PIPERIDINIUM

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).