BioLiP

PDB

BioLiP

PDB CCD ID:

3KA

Number of entries in BioLiP:

Chemical formula:

C9 H13 N2 O8 P

InChI:

InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m1/s1

InChIKey:

JSRLJPSBLDHEIO-CHKWXVPMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C1[C@H]([C@@H](O[C@@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
ACDLabs 12.01	O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.385	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.385	O[C@@H]1C[C@H](O[C@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.9.2	C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O

Name:

1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidine-2,4(1H,3H)-dione;
L-2'-DEOXYURIDINE-5'-MONOPHOSPHATE

ZINC:

ZINC000001532629

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).