BioLiP

PDB

BioLiP

PDB CCD ID:

GII

Number of entries in BioLiP:

Chemical formula:

C18 H28 N6 O6

InChI:

InChI=1S/C18H28N6O6/c19-22-21-12-5-6-13(14(9-12)24(29)30)20-7-3-1-2-4-8-23-10-16(26)18(28)17(27)15(23)11-25/h5-6,9,15-18,20,25-28H,1-4,7-8,10-11H2/t15-,16+,17-,18-/m1/s1

InChIKey:

WSZFAXCTHDAHNX-XMTFNYHQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCCCN2CC(C(C(C2CO)O)O)O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
CACTVS 3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-]
ACDLabs 12.01	[O-][N+](=O)c1cc(\N=[N+]=[N-])ccc1NCCCCCCN1CC(O)C(O)C(O)C1CO
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-]

Name:

(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)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).