Chemical Components in the PDB

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Q1S : Summary

Code

Q1S

One-letter code

X

Molecule name

N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine
OpenEye OEToolkits 2.0.7 ~{N}-[2-(4-methylpiperazin-1-yl)-5-nitro-phenyl]isoquinolin-1-amine

Formula

C20 H21 N5 O2

Formal charge

0

Molecular weight

363.413 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(Nc1cc([N+]([O-])=O)ccc1N2CCN(CC2)C)c3ccccc3ccn4
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2Nc3nccc4ccccc34)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccc(cc2Nc3c4ccccc4ccn3)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2Nc3nccc4ccccc34)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccc(cc2Nc3c4ccccc4ccn3)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C20H21N5O2/c1-23-10-12-24(13-11-23)19-7-6-16(25(26)27)14-18(19)22-20-17-5-3-2-4-15(17)8-9-21-20/h2-9,14H,10-13H2,1H3,(H,21,22)

IUPAC InChI key

BAIHXTXZZNBSED-UHFFFAOYSA-N
Q1S

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-06

Last modified at

2019-11-29

Status

Released

Obsoleted

Not Assigned