BioLiP

PDB

BioLiP

PDB CCD ID:

NR1

Number of entries in BioLiP:

Chemical formula:

C5 H13 N O5 P

InChI:

InChI=1S/C5H12NO5P/c7-5-2-6-1-4(5)3-11-12(8,9)10/h4-7H,1-3H2,(H2,8,9,10)/p+1/t4-,5+/m1/s1

InChIKey:

DZBMWXHITVAZTC-UHNVWZDZSA-O

SMILES:

Software	SMILES
ACDLabs 12.01	P(O)(O)(=O)OCC1C(C[NH2+]C1)O
CACTVS 3.385	O[CH]1C[NH2+]C[CH]1CO[P](O)(O)=O
OpenEye OEToolkits 1.9.2	C1C(C(C[NH2+]1)O)COP(=O)(O)O
OpenEye OEToolkits 1.9.2	C1[C@@H]([C@H](C[NH2+]1)O)COP(=O)(O)O
CACTVS 3.385	O[C@H]1C[NH2+]C[C@@H]1CO[P](O)(O)=O

Name:

(3R,4R)-3-hydroxy-4-[(phosphonooxy)methyl]pyrrolidinium

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).