BioLiP

PDB

BioLiP

PDB CCD ID:

WA7

Number of entries in BioLiP:

Chemical formula:

C17 H26 N6 O7

InChI:

InChI=1S/C17H26N6O7/c18-22-21-10-3-4-11(13(7-10)23(29)30)19-5-1-2-6-20-12-8-17(28,9-24)16(27)15(26)14(12)25/h3-4,7,12,14-16,19-20,24-28H,1-2,5-6,8-9H2/t12-,14-,15+,16-,17-/m0/s1

InChIKey:

XGHNPDUMSGEFTQ-RKOFLFEYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C]1(O)C[CH](NCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])[CH](O)[CH](O)[CH]1O
CACTVS 3.385	OC[C@@]1(O)C[C@H](NCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01	N(CCCCNc1ccc(cc1[N+](=O)[O-])N=[N+]=[N-])C2C(C(C(C(C2)(CO)O)O)O)O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCNC2CC(C(C(C2O)O)O)(CO)O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCN[C@H]2C[C@@]([C@H]([C@@H]([C@H]2O)O)O)(CO)O

Name:

(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(4-{[2-nitro-4-(triazan-1-yl)phenyl]amino}butyl)amino]cyclohexane-1,2,3,4-tetrol

ChEMBL:

CHEMBL5188815

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).