BioLiP

PDB

BioLiP

PDB CCD ID:

HK2

Number of entries in BioLiP:

Chemical formula:

C24 H28 N3 O6

InChI:

InChI=1S/C24H28N3O6/c28-20-19(21(29)23(31)24(32)22(20)30)14-27-13-17(25-26-27)7-4-12-33-18-10-8-16(9-11-18)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,19-24,28-30,32H,4,7,12,14H2/q-1/t19-,20-,21-,22+,23+,24-/m1/s1

InChIKey:

IXNAMNDUIMARJW-WVYLNQBTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1[CH](O)[CH]([O-])[CH](O)[CH](Cn2cc(CCCOc3ccc(cc3)c4ccccc4)nn2)[CH]1O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4[C@H]([C@@H](C([C@H]([C@@H]4O)[O-])O)O)O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4C(C(C(C(C4O)[O-])O)O)O
CACTVS 3.385	O[C@@H]1[C@@H](O)[C@@H]([O-])[C@H](O)[C@H](Cn2cc(CCCOc3ccc(cc3)c4ccccc4)nn2)[C@H]1O

Name:

(1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate

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).