BioLiP

PDB

BioLiP

PDB CCD ID:

2TB

Number of entries in BioLiP:

Chemical formula:

C6 H16 N2 O3

InChI:

InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6-

InChIKey:

DTFAJAKTSMLKAT-JDCCYXBGSA-P

SMILES:

Software	SMILES
CACTVS 3.341	[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0	C1C(C(C(C(C1[NH3+])O)O)O)[NH3+]
OpenEye OEToolkits 1.5.0	C1[C@H]([C@@H](C([C@@H]([C@H]1[NH3+])O)O)O)[NH3+]
CACTVS 3.341	[NH3+][CH]1C[CH]([NH3+])[CH](O)[CH](O)[CH]1O
ACDLabs 10.04	OC1C([NH3+])CC(C(O)C1O)[NH3+]

Name:

1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE

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).