TJG

7-cyclopropyl-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide

Created:	2020-03-23
Last modified:	2020-11-04

Find Related PDB Entry
1 entries where TJG is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	11

2D diagram of TJG

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	7-cyclopropyl-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	7-cyclopropyl-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide
Formula	C₂₁ H₂₇ N₃ O₂
Molecular Weight	353.458
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(C(NC1CCC(C(C)(O)C)CC1)=O)cc3ccc(C2CC2)nc3n4
SMILES	CACTVS	3.385	CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c2cnc3nc(ccc3c2)C4CC4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C1CCC(CC1)NC(=O)c2cc3ccc(nc3nc2)C4CC4)O
Canonical SMILES	CACTVS	3.385	CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3nc(ccc3c2)C4CC4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C1CCC(CC1)NC(=O)c2cc3ccc(nc3nc2)C4CC4)O
InChI	InChI	1.03	InChI=1S/C21H27N3O2/c1-21(2,26)16-6-8-17(9-7-16)23-20(25)15-11-14-5-10-18(13-3-4-13)24-19(14)22-12-15/h5,10-13,16-17,26H,3-4,6-9H2,1-2H3,(H,23,25)/t16-,17-
InChIKey	InChI	1.03	VEKOTFOGNGVLSE-QAQDUYKDSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.