BioLiP

PDB

BioLiP

PDB CCD ID:

4PD

Number of entries in BioLiP:

Chemical formula:

C12 H16 N3 O7 P

InChI:

InChI=1S/C12H16N3O7P/c1-6-2-7-4-15(12(17)14-11(7)13-6)10-3-8(16)9(22-10)5-21-23(18,19)20/h2,4,8-10,16H,3,5H2,1H3,(H,13,14,17)(H2,18,19,20)/t8-,9+,10+/m0/s1

InChIKey:

VOKZMFPBFFRNPZ-IVZWLZJFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=CC2=CN(C(=O)NC2=N1)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
CACTVS 3.341	CC1=CC2=CN([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)NC2=N1
ACDLabs 10.04	O=C2NC1=NC(=CC1=CN2C3OC(C(O)C3)COP(=O)(O)O)C
CACTVS 3.341	CC1=CC2=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)NC2=N1
OpenEye OEToolkits 1.5.0	CC1=CC2=CN(C(=O)NC2=N1)C3CC(C(O3)COP(=O)(O)O)O

Name:

3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-6-METHYL-1,3-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE

ZINC:

ZINC000058632135

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).