BioLiP

PDB

BioLiP

PDB CCD ID:

TB7

Number of entries in BioLiP:

Chemical formula:

C15 H19 N5 O3

InChI:

InChI=1S/C15H19N5O3/c1-15(2,3)23-14(22)20-7-9(8-20)17-13-18-11-10(12(21)19-13)5-4-6-16-11/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18,19,21)

InChIKey:

CKUDSTVQYFRZJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3c(cccn3)C(=O)N2
CACTVS 3.385	CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3ncccc3C(=O)N2
ACDLabs 12.01	O=C2c3cccnc3N=C(NC1CN(C(=O)OC(C)(C)C)C1)N2

Name:

TERT-BUTYL 3-[(4-OXO-3H-PYRIDO[2,3-D]PYRIMIDIN-2-YL)AMINO]AZETIDINE-1-CARBOXYLATE

ZINC:

ZINC000095920985

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).