BioLiP

PDB

BioLiP

PDB CCD ID:

5PY

Number of entries in BioLiP:

Chemical formula:

C10 H15 N2 O7 P

InChI:

InChI=1S/C10H15N2O7P/c1-6-3-11-10(14)12(4-6)9-2-7(13)8(19-9)5-18-20(15,16)17/h3-4,7-9,13H,2,5H2,1H3,(H2,15,16,17)/t7-,8+,9+/m0/s1

InChIKey:

TWYWJJKQSULVQX-DJLDLDEBSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(O)(O)OCC2OC(N1C(=O)N=CC(=C1)C)CC2O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)N=C1)C2CC(C(O2)COP(=O)(O)O)O
CACTVS 3.341	CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)N=C1)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
CACTVS 3.341	CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1

Name:

1-(2'-DEOXY-5'-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-METHYLPYRIMIDIN-2(1H)-ONE

ZINC:

ZINC000058626802

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).