BioLiP

PDB

BioLiP

PDB CCD ID:

A1BBF

Number of entries in BioLiP:

Chemical formula:

C12 H19 N2 O6 P

InChI:

InChI=1S/C12H19N2O6P/c15-7-10-1-9(2-13-3-10)4-14-5-11(12(16)6-14)8-20-21(17,18)19/h1-3,11-12,15-16H,4-8H2,(H2,17,18,19)/t11-,12+/m1/s1

InChIKey:

SZNYLPNTDKRZQR-NEPJUHHUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cncc1CO)CN2CC(C(C2)O)COP(=O)(O)O
CACTVS 3.385	OCc1cncc(CN2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2)c1
CACTVS 3.385	OCc1cncc(CN2C[CH](O)[CH](CO[P](O)(O)=O)C2)c1
ACDLabs 14.52	O=P(O)(O)OCC1CN(Cc2cncc(CO)c2)CC1O
OpenEye OEToolkits 2.0.7	c1c(cncc1CO)CN2C[C@@H]([C@H](C2)O)COP(=O)(O)O

Name:

[(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]methyl 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).