BioLiP

PDB

BioLiP

PDB CCD ID:

6S6

Number of entries in BioLiP:

Chemical formula:

C15 H28 N4 O6

InChI:

InChI=1S/C15H28N4O6/c16-19-18-8-6-4-2-1-3-5-7-17-10-9(15(24)25)11(20)13(22)14(23)12(10)21/h9-14,17,20-23H,1-8H2,(H,24,25)/t9-,10+,11+,12-,13-,14-/m0/s1

InChIKey:

HMWYQBVREFKFKY-KTEZLCCFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1[CH](O)[CH](O)[CH]([CH](NCCCCCCCCN=[N+]=[N-])[CH]1O)C(O)=O
CACTVS 3.385	O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](NCCCCCCCCN=[N+]=[N-])[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.5	C(CCCCN=[N+]=[N-])CCCNC1C(C(C(C(C1O)O)O)O)C(=O)O
OpenEye OEToolkits 2.0.5	C(CCCCN=[N+]=[N-])CCCN[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)C(=O)O

Name:

(1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid

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).