BioLiP

PDB

BioLiP

PDB CCD ID:

NTT

Number of entries in BioLiP:

Chemical formula:

C12 H18 N3 O9 P

InChI:

InChI=1S/C12H18N3O9P/c1-6-3-15(11(18)13-9(6)17)10-7-8(16)12(23-10,4-14(2)24-7)5-22-25(19,20)21/h3,7-8,10,16H,4-5H2,1-2H3,(H,13,17,18)(H2,19,20,21)/t7-,8+,10-,12-/m1/s1

InChIKey:

OFICQOIAWJEWLX-UJYYTQATSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C[C]2(CO[P](O)(O)=O)O[CH]([CH](O1)[CH]2O)N3C=C(C)C(=O)NC3=O
OpenEye OEToolkits 1.9.2	CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CN(O3)C)COP(=O)(O)O)O
OpenEye OEToolkits 1.9.2	CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CN(O3)C)COP(=O)(O)O)O
CACTVS 3.385	CN1C[C@]2(CO[P](O)(O)=O)O[C@H]([C@H](O1)[C@@H]2O)N3C=C(C)C(=O)NC3=O
ACDLabs 12.01	O=C1C(=CN(C(=O)N1)C3OC2(C(O)C3ON(C)C2)COP(=O)(O)O)C

Name:

[(1R,5R,7R,8S)-8-hydroxy-3-methyl-7-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2,6-dioxa-3-azabicyclo[3.2.1]oct-5-yl]methyl dihydrogen phosphate

ZINC:

ZINC000263620830

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).