Chemical Components in the PDB

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4H1 : Summary

Code

4H1

One-letter code

X

Molecule name

6-({[(1R,3S)-3-(aminomethyl)cyclohexyl]methyl}amino)pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-({[(1R,3S)-3-(aminomethyl)cyclohexyl]methyl}amino)pyridine-3-carboxamide
OpenEye OEToolkits 1.9.2 6-[[(1R,3S)-3-(aminomethyl)cyclohexyl]methylamino]pyridine-3-carboxamide

Formula

C14 H22 N4 O

Formal charge

0

Molecular weight

262.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cnc(c1)NCC2CCCC(C2)CN)C(N)=O
SMILES CACTVS 3.385 NC[CH]1CCC[CH](CNc2ccc(cn2)C(N)=O)C1
SMILES OpenEye OEToolkits 1.9.2 c1cc(ncc1C(=O)N)NCC2CCCC(C2)CN
Canonical SMILES CACTVS 3.385 NC[C@H]1CCC[C@@H](CNc2ccc(cn2)C(N)=O)C1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ncc1C(=O)N)NC[C@@H]2CCC[C@@H](C2)CN

IUPAC InChI

InChI=1S/C14H22N4O/c15-7-10-2-1-3-11(6-10)8-17-13-5-4-12(9-18-13)14(16)19/h4-5,9-11H,1-3,6-8,15H2,(H2,16,19)(H,17,18)/t10-,11+/m0/s1

IUPAC InChI key

UUTSJGSKPMLQOF-WDEREUQCSA-N
4H1

wwPDB Information

Atom count

41 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-18

Last modified at

2016-03-11

Status

Released

Obsoleted

Not Assigned