BioLiP

PDB

BioLiP

PDB CCD ID:

A1BBD

Number of entries in BioLiP:

Chemical formula:

C12 H19 N2 O7 P

InChI:

InChI=1S/C12H19N2O7P/c15-6-9-1-8(2-13-12(9)17)3-14-4-10(11(16)5-14)7-21-22(18,19)20/h1-2,10-11,15-16H,3-7H2,(H,13,17)(H2,18,19,20)/t10-,11+/m1/s1

InChIKey:

SCJDKIAFOJPYRJ-MNOVXSKESA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCC1=CC(=CNC1=O)CN2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2
ACDLabs 14.52	O=P(O)(O)OCC1CN(CC2=CNC(=O)C(CO)=C2)CC1O
OpenEye OEToolkits 3.1.0.0	C1C(C(CN1CC2=CNC(=O)C(=C2)CO)O)COP(=O)(O)O
OpenEye OEToolkits 3.1.0.0	C1[C@@H]([C@H](CN1CC2=CNC(=O)C(=C2)CO)O)COP(=O)(O)O
CACTVS 3.385	OCC1=CC(=CNC1=O)CN2C[CH](O)[CH](CO[P](O)(O)=O)C2

Name:

[(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)-6-oxo-1,6-dihydropyridin-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).