BioLiP

PDB

BioLiP

PDB CCD ID:

MF7

Number of entries in BioLiP:

Chemical formula:

C11 H18 N5 O8 P

InChI:

InChI=1S/C11H18N5O8P/c1-16(4-17)8-9(14-11(12)15-10(8)19)13-7-2-5(18)6(24-7)3-23-25(20,21)22/h4-7,18H,2-3H2,1H3,(H2,20,21,22)(H4,12,13,14,15,19)/t5-,6+,7+/m0/s1

InChIKey:

XUOKFUXZTMGJBY-RRKCRQDMSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=CN(c1c(nc(nc1O)N)NC2OC(C(O)C2)COP(=O)(O)O)C
CACTVS 3.385	CN(C=O)c1c(O)nc(N)nc1N[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
CACTVS 3.385	CN(C=O)c1c(O)nc(N)nc1N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6	CN(C=O)c1c(nc(nc1O)N)NC2CC(C(O2)COP(=O)(O)O)O
OpenEye OEToolkits 1.7.6	CN(C=O)c1c(nc(nc1O)N)N[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

Name:

N-{2-amino-5-[formyl(methyl)amino]-6-hydroxypyrimidin-4-yl}-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine

ZINC:

ZINC000263621238

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).