BioLiP

PDB

BioLiP

PDB CCD ID:

2OR

Number of entries in BioLiP:

Chemical formula:

C6 H15 N4 O4

InChI:

InChI=1S/C6H14N4O4/c7-3(5(13)14)4(12)2(11)1-10-6(8)9/h2-4,11-12H,1,7H2,(H,13,14)(H4,8,9,10)/p+1/t2-,3+,4+/m1/s1

InChIKey:

LYAOXRAIEOXDDL-UZBSEBFBSA-O

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]([CH](O)[CH](O)CNC(N)=[NH2+])C(O)=O
OpenEye OEToolkits 1.7.6	C(C(C(C(C(=O)O)N)O)O)NC(=[NH2+])N
OpenEye OEToolkits 1.7.6	C([C@H]([C@@H]([C@@H](C(=O)O)N)O)O)NC(=[NH2+])N
CACTVS 3.385	N[C@@H]([C@@H](O)[C@H](O)CNC(N)=[NH2+])C(O)=O
ACDLabs 12.01	O=C(O)C(N)C(O)C(O)CNC(=[NH2+])\N

Name:

amino{[(2R,3R,4S)-4-amino-2,3,5-trihydroxy-5-oxopentyl]amino}methaniminium

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).