Chemical Components in the PDB

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KF4 : Summary

Code

KF4

One-letter code

X

Molecule name

N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[5-(6-methoxy-1~{H}-indazol-5-yl)-1~{H}-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Formula

C18 H14 N8 O2

Formal charge

0

Molecular weight

374.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21cnnc1cc(c(c2)c3nncc3NC(c4cnn5c4nccc5)=O)OC
SMILES CACTVS 3.385 COc1cc2[nH]ncc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45
SMILES OpenEye OEToolkits 2.0.6 COc1cc2c(cc1c3c(cn[nH]3)NC(=O)c4cnn5c4nccc5)cn[nH]2
Canonical SMILES CACTVS 3.385 COc1cc2[nH]ncc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc2c(cc1c3c(cn[nH]3)NC(=O)c4cnn5c4nccc5)cn[nH]2

IUPAC InChI

InChI=1S/C18H14N8O2/c1-28-15-6-13-10(7-20-24-13)5-11(15)16-14(9-21-25-16)23-18(27)12-8-22-26-4-2-3-19-17(12)26/h2-9H,1H3,(H,20,24)(H,21,25)(H,23,27)

IUPAC InChI key

YENOZGNVRCRNCQ-UHFFFAOYSA-N
KF4

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-29

Last modified at

2019-04-19

Status

Released

Obsoleted

Not Assigned