Chemical Components in the PDB

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TNH : Summary

Code

TNH

One-letter code

X

Molecule name

N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide

Synonyms

2-{2-[(1,2,3,4-tetrahydroacridin- 9-yl)amino]hexyl}N-nicotinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide
OpenEye OEToolkits 1.7.6 N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide

Formula

C25 H30 N4 O

Formal charge

0

Molecular weight

402.532 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCCCCCNc1c3ccccc3nc2c1CCCC2)c4cccnc4
SMILES CACTVS 3.385 O=C(NCCCCCCNc1c2CCCCc2nc3ccccc13)c4cccnc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCNC(=O)c4cccnc4
Canonical SMILES CACTVS 3.385 O=C(NCCCCCCNc1c2CCCCc2nc3ccccc13)c4cccnc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCNC(=O)c4cccnc4

IUPAC InChI

InChI=1S/C25H30N4O/c30-25(19-10-9-15-26-18-19)28-17-8-2-1-7-16-27-24-20-11-3-5-13-22(20)29-23-14-6-4-12-21(23)24/h3,5,9-11,13,15,18H,1-2,4,6-8,12,14,16-17H2,(H,27,29)(H,28,30)

IUPAC InChI key

QMTDQDYAGOQABA-UHFFFAOYSA-N
TNH

wwPDB Information

Atom count

60 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-28

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned