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3DC : Summary

Code

3DC

One-letter code

X

Molecule name

6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
OpenEye OEToolkits 1.9.2 6-(1H-pyrazol-4-yl)-N-pyridin-4-yl-pyrrolo[2,1-f][1,2,4]triazin-4-amine

Formula

C14 H11 N7

Formal charge

0

Molecular weight

277.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3n2cc(c1cnnc1)cc2c(nc3)Nc4ccncc4
SMILES CACTVS 3.385 [nH]1cc(cn1)c2cn3ncnc(Nc4ccncc4)c3c2
SMILES OpenEye OEToolkits 1.9.2 c1cnccc1Nc2c3cc(cn3ncn2)c4c[nH]nc4
Canonical SMILES CACTVS 3.385 [nH]1cc(cn1)c2cn3ncnc(Nc4ccncc4)c3c2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cnccc1Nc2c3cc(cn3ncn2)c4c[nH]nc4

IUPAC InChI

InChI=1S/C14H11N7/c1-3-15-4-2-12(1)20-14-13-5-10(11-6-17-18-7-11)8-21(13)19-9-16-14/h1-9H,(H,17,18)(H,15,16,19,20)

IUPAC InChI key

KFPMWFGUHKKDSW-UHFFFAOYSA-N
3DC

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-28

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned