BioLiP

PDB

BioLiP

PDB CCD ID:

IR9

Number of entries in BioLiP:

Chemical formula:

C6 H15 N O10 P2

InChI:

InChI=1S/C6H15NO10P2/c8-5-3(1-16-18(10,11)12)7-4(6(5)9)2-17-19(13,14)15/h3-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5-,6+/m0/s1

InChIKey:

JDMJAXIARMVOFV-OMMKOOBNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C(C1C(C(C(N1)COP(=O)(O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 2.0.6	C([C@H]1[C@H]([C@H]([C@@H](N1)COP(=O)(O)O)O)O)OP(=O)(O)O
ACDLabs 12.01	O=P(O)(OCC1C(C(C(N1)COP(O)(O)=O)O)O)O
CACTVS 3.385	O[CH]1[CH](O)[CH](CO[P](O)(O)=O)N[CH]1CO[P](O)(O)=O
CACTVS 3.385	O[C@H]1[C@@H](O)[C@H](CO[P](O)(O)=O)N[C@H]1CO[P](O)(O)=O

Name:

[(2S,3R,4S,5S)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[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).