BioLiP

PDB

BioLiP

PDB CCD ID:

TOB

Number of entries in BioLiP:

Chemical formula:

C6 H16 N2 O2

InChI:

InChI=1S/C6H14N2O2/c7-3-1-4(8)6(10)5(9)2-3/h3-6,9-10H,1-2,7-8H2/p+2/t3-,4+,5-,6-/m0/s1

InChIKey:

QOLDZWBHLDQIJR-FSIIMWSLSA-P

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1C(CC(C(C1[NH3+])O)O)[NH3+]
CACTVS 3.341	[NH3+][CH]1C[CH]([NH3+])[CH](O)[CH](O)C1
CACTVS 3.341	[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)C1
OpenEye OEToolkits 1.5.0	C1[C@@H](C[C@@H]([C@H]([C@@H]1[NH3+])O)O)[NH3+]
ACDLabs 10.04	OC1CC([NH3+])CC([NH3+])C1O

Name:

1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE

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).