BioLiP

PDB

BioLiP

PDB CCD ID:

63H

Number of entries in BioLiP:

Chemical formula:

C13 H18 N5 O8 P

InChI:

InChI=1S/C13H18N5O8P/c19-6-3-9(26-7(6)4-25-27(22,23)24)18-5-14-10-11(18)16-13-15-8(20)1-2-17(13)12(10)21/h5-9,19-20H,1-4H2,(H,15,16)(H2,22,23,24)/t6-,7+,8+,9+/m0/s1

InChIKey:

KALRENSTRPIBON-JQCXWYLXSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O[C@@H]1CCN2C(=O)c3ncn([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)c3N=C2N1
ACDLabs 10.04	O=C2c3ncn(c3N=C1NC(O)CCN12)C4OC(C(O)C4)COP(=O)(O)O
OpenEye OEToolkits 1.5.0	c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C4NC(CCN4C2=O)O
CACTVS 3.341	O[CH]1CCN2C(=O)c3ncn([CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4)c3N=C2N1
OpenEye OEToolkits 1.5.0	c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C4N[C@@H](CCN4C2=O)O

Name:

(6R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one

ZINC:

ZINC000058650243

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).