BioLiP

PDB

BioLiP

PDB CCD ID:

O1B

Number of entries in BioLiP:

Chemical formula:

C7 H17 N2 O8 P

InChI:

InChI=1S/C7H17N2O8P/c8-1-2-9-7(13)6(12)5(11)4(10)3-17-18(14,15)16/h4-6,10-12H,1-3,8H2,(H,9,13)(H2,14,15,16)/t4-,5-,6+/m1/s1

InChIKey:

FUFPHFARIIPLRI-PBXRRBTRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7	C(CNC(=O)C(C(C(COP(=O)(O)O)O)O)O)N
CACTVS 3.385	NCCNC(=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7	C(CNC(=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N

Name:

(2R,3R,4S)-5-((2-aminoethyl)amino)-2,3,4-trihydroxy-5-oxopentyl dihydrogen phosphate

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).