BioLiP

PDB

BioLiP

PDB CCD ID:

6RE

Number of entries in BioLiP:

Chemical formula:

C12 H19 N8 O3

InChI:

InChI=1S/C12H18N8O3/c13-9-6-10(18-3-17-9)20(4-19-6)11-8(22)7(21)5(23-11)1-2-16-12(14)15/h3-5,7-8,11,21-22H,1-2H2,(H2,13,17,18)(H4,14,15,16)/p+1/t5-,7-,8-,11-/m1/s1

InChIKey:

OIGRVZYOOMUALG-IOSLPCCCSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCNC(=[NH2+])N)O)O)N
OpenEye OEToolkits 2.0.5	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCNC(=[NH2+])N)O)O)N
CACTVS 3.385	NC(=[NH2+])NCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.385	NC(=[NH2+])NCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

Name:

[[2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethylamino]-azanyl-methylidene]azanium

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).