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KRW : Summary

Code

KRW

One-letter code

X

Molecule name

2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{4-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazol-1-yl}ethanol
OpenEye OEToolkits 1.9.2 2-[4-[3-(quinolin-6-ylmethyl)-[1,2,3]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol

Formula

C19 H16 N8 O

Formal charge

0

Molecular weight

372.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCCn5ncc(c1nc2c(nc1)nnn2Cc4cc3cccnc3cc4)c5
SMILES CACTVS 3.385 OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2
SMILES OpenEye OEToolkits 1.9.2 c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3
Canonical SMILES CACTVS 3.385 OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3

IUPAC InChI

InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2

IUPAC InChI key

PDMUGYOXRHVNMO-UHFFFAOYSA-N
KRW

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-16

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned