Chemical Components in the PDB

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NJD : Summary

Code

NJD

One-letter code

X

Molecule name

N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.7.6 N2-(1H-indazol-5-yl)-N4-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine

Formula

C21 H20 N8 O

Formal charge

0

Molecular weight

400.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2cc1cc(ccc1n2)Nc3nc(nc(OC)n3)NCCc5c4ccccc4nc5
SMILES CACTVS 3.385 COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc4ccc5[nH]ncc5c4)n1
SMILES OpenEye OEToolkits 1.7.6 COc1nc(nc(n1)Nc2ccc3c(c2)cn[nH]3)NCCc4c[nH]c5c4cccc5
Canonical SMILES CACTVS 3.385 COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc4ccc5[nH]ncc5c4)n1
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1nc(nc(n1)Nc2ccc3c(c2)cn[nH]3)NCCc4c[nH]c5c4cccc5

IUPAC InChI

InChI=1S/C21H20N8O/c1-30-21-27-19(22-9-8-13-11-23-18-5-3-2-4-16(13)18)26-20(28-21)25-15-6-7-17-14(10-15)12-24-29-17/h2-7,10-12,23H,8-9H2,1H3,(H,24,29)(H2,22,25,26,27,28)

IUPAC InChI key

NSJQROISOSHTBB-UHFFFAOYSA-N
NJD

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-18

Last modified at

2014-05-16

Status

Released

Obsoleted

Not Assigned