BioLiP

PDB

BioLiP

PDB CCD ID:

NKV

Number of entries in BioLiP:

Chemical formula:

C14 H19 N5 O5

InChI:

InChI=1S/C14H19N5O5/c1-6(2)13(23)18-11-8-12(16-4-15-11)19(5-17-8)14-10(22)9(21)7(3-20)24-14/h4-7,9-10,14,20-22H,3H2,1-2H3,(H,15,16,18,23)/t7-,9-,10-,14-/m1/s1

InChIKey:

RSLAEWMJDPSZPS-AKAIJSEGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C(=O)Nc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O
CACTVS 3.385	CC(C)C(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
CACTVS 3.385	CC(C)C(=O)Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7	CC(C)C(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
ACDLabs 12.01	C3(C(C(n2c1c(c(NC(C(C)C)=O)ncn1)nc2)OC3CO)O)O

Name:

N-(2-methylpropanoyl)adenosine

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).