BioLiP

PDB

BioLiP

PDB CCD ID:

GJV

Number of entries in BioLiP:

Chemical formula:

C13 H21 N8 O3

InChI:

InChI=1S/C13H20N8O3/c14-10-7-11(19-4-18-10)21(5-20-7)12-9(23)8(22)6(24-12)2-1-3-17-13(15)16/h4-6,8-9,12,22-23H,1-3H2,(H2,14,18,19)(H4,15,16,17)/p+1/t6-,8-,9-,12-/m1/s1

InChIKey:

NGQAXJZDWQDSQY-WOUKDFQISA-O

SMILES:

Software	SMILES
ACDLabs 12.01	n1c(c2c(nc1)n(cn2)C3C(C(O)C(O3)CCCNC(\N)=[NH2+])O)N
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCCNC(=[NH2+])N)O)O)N
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCCNC(=[NH2+])N)O)O)N
CACTVS 3.385	NC(=[NH2+])NCCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
CACTVS 3.385	NC(=[NH2+])NCCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23

Name:

9-(7-{[amino(iminio)methyl]amino}-5,6,7-trideoxy-beta-D-ribo-heptofuranosyl)-9H-purin-6-amine

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).