Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

SNT : Summary

Code

SNT

One-letter code

X

Molecule name

(E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanimine

Systematic names

ProgramVersionName
ACDLabs 12.01 (E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanimine
OpenEye OEToolkits 1.7.6 1-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-N-[4-(phenylmethyl)piperazin-1-yl]methanimine

Formula

C23 H27 N5

Formal charge

0

Molecular weight

373.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(=C/c1c(n(nc1C)c2ccccc2)C)\N3CCN(CC3)Cc4ccccc4
SMILES CACTVS 3.385 Cc1nn(c2ccccc2)c(C)c1C=NN3CCN(CC3)Cc4ccccc4
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(n(n1)c2ccccc2)C)C=NN3CCN(CC3)Cc4ccccc4
Canonical SMILES CACTVS 3.385 Cc1nn(c2ccccc2)c(C)c1\C=N\N3CCN(CC3)Cc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(n(n1)c2ccccc2)C)/C=N/N3CCN(CC3)Cc4ccccc4

IUPAC InChI

InChI=1S/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3/b24-17+

IUPAC InChI key

FOORCIAZMIWALX-JJIBRWJFSA-N
SNT

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned