BioLiP

PDB

BioLiP

PDB CCD ID:

UF6

Number of entries in BioLiP:

Chemical formula:

C23 H32 N4 O6

InChI:

InChI=1S/C23H32N4O6/c28-15-20-22(30)23(31)21(29)14-26(20)10-4-2-1-3-7-25-18-11-17(12-19(13-18)27(32)33)16-5-8-24-9-6-16/h5-6,8-9,11-13,20-23,25,28-31H,1-4,7,10,14-15H2/t20-,21+,22-,23-/m0/s1

InChIKey:

MVGXUAWNTZOMGP-BJESRGMDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnccc1c2cc(cc(c2)[N+](=O)[O-])NCCCCCCN3CC(C(C(C3CO)O)O)O
OpenEye OEToolkits 2.0.7	c1cnccc1c2cc(cc(c2)[N+](=O)[O-])NCCCCCCN3C[C@H]([C@@H]([C@H]([C@@H]3CO)O)O)O
ACDLabs 12.01	[O-][N+](=O)c1cc(cc(c1)NCCCCCCN1CC(O)C(O)C(O)C1CO)c1ccncc1
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2cc(cc(c2)[N+]([O-])=O)c3ccncc3
CACTVS 3.385	OC[C@H]1[C@H](O)[C@@H](O)[C@H](O)CN1CCCCCCNc2cc(cc(c2)[N+]([O-])=O)c3ccncc3

Name:

(2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol

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).