Chemical Components in the PDB

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TJG : Summary

Code

TJG

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 7-cyclopropyl-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide
OpenEye OEToolkits 2.0.7 7-cyclopropyl-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide

Formula

C21 H27 N3 O2

Formal charge

0

Molecular weight

353.458 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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-

IUPAC InChI key

VEKOTFOGNGVLSE-QAQDUYKDSA-N
TJG

wwPDB Information

Atom count

53 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-23

Last modified at

2020-10-30

Status

Released

Obsoleted

Not Assigned