BioLiP

PDB

BioLiP

PDB CCD ID:

A1D5X

Number of entries in BioLiP:

Chemical formula:

C25 H27 N7 O4

InChI:

InChI=1S/C25H27N7O4/c1-25(2,3)36-24(35)32-10-8-31(9-11-32)20-7-6-18-19(30-20)15-28-21(22(18)33)23(34)29-14-16-4-5-17(12-26)27-13-16/h4-7,13,15,33H,8-11,14H2,1-3H3,(H,29,34)

InChIKey:

VXVKDBNSYJRFIQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)N1CCN(CC1)c2ccc3c(n2)cnc(c3O)C(=O)NCc4ccc(nc4)C#N
CACTVS 3.385	CC(C)(C)OC(=O)N1CCN(CC1)c2ccc3c(O)c(ncc3n2)C(=O)NCc4ccc(nc4)C#N

Name:

~{tert}-butyl 4-[6-[(6-cyanopyridin-3-yl)methylcarbamoyl]-5-oxidanyl-1,7-naphthyridin-2-yl]piperazine-1-carboxylate

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).