BioLiP

PDB

BioLiP

PDB CCD ID:

VEE

Number of entries in BioLiP:

Chemical formula:

C15 H30 N4 O4

InChI:

InChI=1S/C15H30N4O4/c16-19-18-8-6-4-2-1-3-5-7-17-12-9-13(21)15(23)14(22)11(12)10-20/h11-15,17,20-23H,1-10H2/t11-,12-,13+,14+,15+/m0/s1

InChIKey:

GOBIPKNKUJPACR-VQJWOFKYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)NCCCCCCCCN=[N+]=[N-]
OpenEye OEToolkits 2.0.7	C1C(C(C(C(C1O)O)O)CO)NCCCCCCCCN=[N+]=[N-]
CACTVS 3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)C[C@@H]1NCCCCCCCCN=[N+]=[N-]
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NCCCCCCCCN=[N+]=[N-]

Name:

(1R,2S,3R,4S,5R,6R)-5-(8-azidooctylamino)-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;
N-alkyl mannocyclophellitol aziridine

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).