BioLiP

PDB

BioLiP

PDB CCD ID:

PN8

Number of entries in BioLiP:

Chemical formula:

C7 H14 N3 O4

InChI:

InChI=1S/C7H14N3O4/c8-10-9-2-3-4(11)1-5(12)7(14)6(3)13/h3-7,9,11-14H,1-2H2/t3-,4-,5-,6+,7+/m0/s1

InChIKey:

FBFTWYYGVGMNEW-YPPKRKOXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@H]1C[C@H](O)[C@H](CN[N]#N)[C@@H](O)[C@@H]1O
CACTVS 3.385	O[CH]1C[CH](O)[CH](CN[N]#N)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)CN[N]#N)O
OpenEye OEToolkits 2.0.7	C1C(C(C(C(C1O)O)O)CN[N]#N)O

Name:

(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[($l^{5}-azanylidyne-$l^{5}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol

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).