Chemical Components in the PDB

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6NP : Summary

Code

6NP

One-letter code

X

Molecule name

6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PYRIDIN-4-YL)PYRAZINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-[(3S)-3-benzylpiperazin-1-yl]-3-naphthalen-2-yl-4-pyridin-4-ylpyridazine
OpenEye OEToolkits 1.5.0 3-naphthalen-2-yl-6-[(1R,3S)-3-(phenylmethyl)piperazin-1-yl]-4-pyridin-4-yl-pyridazine

Formula

C30 H27 N5

Formal charge

0

Molecular weight

457.569 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2nc(cc(c1ccncc1)c2c4cc3ccccc3cc4)N5CC(NCC5)Cc6ccccc6
SMILES CACTVS 3.341 C1CN(C[CH](Cc2ccccc2)N1)c3cc(c4ccncc4)c(nn3)c5ccc6ccccc6c5
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC2CN(CCN2)c3cc(c(nn3)c4ccc5ccccc5c4)c6ccncc6
Canonical SMILES CACTVS 3.341 C1CN(C[C@H](Cc2ccccc2)N1)c3cc(c4ccncc4)c(nn3)c5ccc6ccccc6c5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@H]2C[N@@](CCN2)c3cc(c(nn3)c4ccc5ccccc5c4)c6ccncc6

IUPAC InChI

InChI=1S/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/t27-/m0/s1

IUPAC InChI key

WFSFNKVFXLIZIY-MHZLTWQESA-N
6NP

wwPDB Information

Atom count

62 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned