BioLiP

PDB

BioLiP

PDB CCD ID:

MDJ

Number of entries in BioLiP:

Chemical formula:

C11 H17 N2 O8 P

InChI:

InChI=1S/C11H17N2O8P/c12-7-1-2-13(11(16)6(7)4-14)10-3-8(15)9(21-10)5-20-22(17,18)19/h1-2,8-10,14-15H,3-5,12H2,(H2,17,18,19)/t8-,9+,10+/m0/s1

InChIKey:

FIHVBWHWCWOFPJ-IVZWLZJFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C1[C@@H]([C@H](O[C@H]1N2C=CC(=C(C2=O)CO)N)COP(=O)(O)O)O
CACTVS 3.370	NC1=C(CO)C(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
CACTVS 3.370	NC1=C(CO)C(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.0	C1C(C(OC1N2C=CC(=C(C2=O)CO)N)COP(=O)(O)O)O
ACDLabs 12.01	O=P(O)(O)OCC2OC(N1C(=O)C(=C(N)C=C1)CO)CC2O

Name:

4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-(hydroxymethyl)pyridin-2(1H)-one

ZINC:

ZINC000058638588

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).