BioLiP

PDB

BioLiP

PDB CCD ID:

M8M

Number of entries in BioLiP:

Chemical formula:

C14 H23 N7 O4

InChI:

InChI=1S/C14H23N7O4/c1-7-19-9-12(15)17-6-18-13(9)21(7)14-11(23)10(22)8(25-14)5-20(2)3-4-24-16/h6,8,10-11,14,22-23H,3-5,16H2,1-2H3,(H2,15,17,18)/t8-,10-,11-,14-/m1/s1

InChIKey:

MIGFZONTOHGZMB-IDTAVKCVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)C[N@@](C)CCON)O)O)N
CACTVS 3.341	CN(CCON)C[CH]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23
OpenEye OEToolkits 1.5.0	Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCON)O)O)N
CACTVS 3.341	CN(CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23
ACDLabs 10.04	n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(CCON)C)N

Name:

5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine

ChEMBL:

CHEMBL1187584

ZINC:

ZINC000040379157

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).