Chemical Components in the PDB

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95N : Summary

Code

95N

One-letter code

X

Molecule name

1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine

Formula

C16 H23 Br N6

Formal charge

0

Molecular weight

379.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]nc(N)n3
SMILES OpenEye OEToolkits 2.0.6 CN(CCc1ccc(cc1)Br)C2CCN(CC2)c3[nH]nc(n3)N
Canonical SMILES CACTVS 3.385 CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]nc(N)n3
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(CCc1ccc(cc1)Br)C2CCN(CC2)c3[nH]nc(n3)N

IUPAC InChI

InChI=1S/C16H23BrN6/c1-22(9-6-12-2-4-13(17)5-3-12)14-7-10-23(11-8-14)16-19-15(18)20-21-16/h2-5,14H,6-11H2,1H3,(H3,18,19,20,21)

IUPAC InChI key

DRIHQKATVUWZLY-UHFFFAOYSA-N
95N

wwPDB Information

Atom count

46 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-24

Last modified at

2018-02-16

Status

Released

Obsoleted

Not Assigned