BioLiP

PDB

BioLiP

PDB CCD ID:

9C2

Number of entries in BioLiP:

Chemical formula:

C5 H13 N2 O8 P

InChI:

InChI=1S/C5H13N2O8P/c6-7-5(11)4(10)3(9)2(8)1-15-16(12,13)14/h2-4,8-10H,1,6H2,(H,7,11)(H2,12,13,14)/t2-,3-,4+/m1/s1

InChIKey:

ZPAONOPLWIBTOD-JJYYJPOSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NNC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6	C([C@H]([C@H]([C@@H](C(=O)NN)O)O)O)OP(=O)(O)O
CACTVS 3.385	NNC(=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6	C(C(C(C(C(=O)NN)O)O)O)OP(=O)(O)O

Name:

[(2~{R},3~{R},4~{S})-5-diazanyl-2,3,4-tris(oxidanyl)-5-oxidanylidene-pentyl] 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).