BioLiP

PDB

BioLiP

PDB CCD ID:

AT7

Number of entries in BioLiP:

Chemical formula:

C10 H14 N8 O6 P

InChI:

InChI=1S/C10H13N8O6P/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(19)4(24-10)1-23-25(20,21)22/h2-5,7,10,12,19H,1H2,(H3-,11,13,14,20,21,22)/p+1/t4-,5-,7-,10-/m1/s1

InChIKey:

YGVUMZRSEUFODO-QYYRPYCUSA-O

SMILES:

Software	SMILES
ACDLabs 12.01	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(\N=[N+]=[N@H])C3O
OpenEye OEToolkits 1.7.2	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)N=[N+]=N)N
OpenEye OEToolkits 1.7.2	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)N=[N+]=N)N
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3N=[N+]=N
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3N=[N+]=N

Name:

2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-adenine-5'-monophosphate

ZINC:

ZINC000013509764

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).