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JFT : Summary

Code

JFT

One-letter code

X

Molecule name

3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

Formula

C18 H13 Cl N6

Formal charge

0

Molecular weight

348.789 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4cccnc4)c3c2)c1C#N
SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)Cn2cc(c3c2cc(cc3)c4c(c(n[nH]4)N)C#N)Cl
Canonical SMILES CACTVS 3.385 Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4cccnc4)c3c2)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)Cn2cc(c3c2cc(cc3)c4c(c(n[nH]4)N)C#N)Cl

IUPAC InChI

InChI=1S/C18H13ClN6/c19-15-10-25(9-11-2-1-5-22-8-11)16-6-12(3-4-13(15)16)17-14(7-20)18(21)24-23-17/h1-6,8,10H,9H2,(H3,21,23,24)

IUPAC InChI key

AJLPROLDTQRMOM-UHFFFAOYSA-N
JFT

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-19

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned