BioLiP

PDB

BioLiP

PDB CCD ID:

A1IXI

Number of entries in BioLiP:

Chemical formula:

C11 H15 N4 O8 P

InChI:

InChI=1S/C11H15N4O8P/c12-11-14-5-3(1-13-6(5)10(18)15-11)9-8(17)7(16)4(23-9)2-22-24(19,20)21/h1,4,7-9,13,16-17H,2H2,(H2,19,20,21)(H3,12,14,15,18)/t4-,7-,8-,9-/m1/s1

InChIKey:

OHDNVDXQRZLJEP-XCBZGROMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(O)c2[nH]cc([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1
CACTVS 3.385	Nc1nc(O)c2[nH]cc([C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1
OpenEye OEToolkits 2.0.7	c1c(c2c([nH]1)c(nc(n2)N)O)C3C(C(C(O3)COP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.7	c1c(c2c([nH]1)c(nc(n2)N)O)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

Name:

9-deazaguanosine-5'-monophosphate;
[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-4-oxidanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

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).