BioLiP

PDB

BioLiP

PDB CCD ID:

TP1

Number of entries in BioLiP:

Chemical formula:

C12 H18 N4 O5

InChI:

InChI=1S/C12H18N4O5/c1-8-5-16(12(21)14-11(8)20)6-9(17)15(4-3-13-2)7-10(18)19/h5,13H,3-4,6-7H2,1-2H3,(H,18,19)(H,14,20,21)

InChIKey:

ZKSFEIQNOYBLHG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(N(CC(=O)O)CCNC)CN1C=C(C(=O)NC1=O)C
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)CC(=O)N(CCNC)CC(=O)O
CACTVS 3.341	CNCCN(CC(O)=O)C(=O)CN1C=C(C)C(=O)NC1=O

Name:

2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE

ZINC:

ZINC000033508844

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).