BioLiP

PDB

BioLiP

PDB CCD ID:

TPN

Number of entries in BioLiP:

Chemical formula:

C11 H17 N4 O5

InChI:

InChI=1S/C11H16N4O5/c1-7-4-15(11(20)13-10(7)19)5-8(16)14(3-2-12)6-9(17)18/h4H,2-3,5-6,12H2,1H3,(H,17,18)(H,13,19,20)/p+1

InChIKey:

NSCRQJLBPSKCNK-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC1=CN(C(=O)NC1=O)CC(=O)N(CC[NH3+])CC(=O)O
ACDLabs 12.01	O=C(N(CC(=O)O)CC[NH3+])CN1C=C(C(=O)NC1=O)C
CACTVS 3.370	CC1=CN(CC(=O)N(CC[NH3+])CC(O)=O)C(=O)NC1=O

Name:

2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE

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).