BioLiP

PDB

BioLiP

PDB CCD ID:

SWS

Number of entries in BioLiP:

Chemical formula:

C21 H28 N4 O2

InChI:

InChI=1S/C21H28N4O2/c1-21(2,27)16-4-6-17(7-5-16)24-20(26)15-10-14-12-23-19(25-8-3-9-25)11-18(14)22-13-15/h10-13,16-17,27H,3-9H2,1-2H3,(H,24,26)/t16-,17-

InChIKey:

YBOJDFGHCNHNOW-QAQDUYKDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3cc(ncc3c2)N4CCC4
CACTVS 3.385	CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c2cnc3cc(ncc3c2)N4CCC4
OpenEye OEToolkits 2.0.7	CC(C)(C1CCC(CC1)NC(=O)c2cc3cnc(cc3nc2)N4CCC4)O

Name:

7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide

ChEMBL:

CHEMBL5279860

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).