Chemical Components in the PDB

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CWW : Summary

Code

CWW

One-letter code

X

Molecule name

4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide

Formula

C17 H16 Br N7 O2

Formal charge

0

Molecular weight

430.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCNC(=O)Nc1cc(n2cc(Br)cn2)c(cn1)C(=O)Nc3cccnc3
SMILES OpenEye OEToolkits 2.0.6 CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cc(cn3)Br
Canonical SMILES CACTVS 3.385 CCNC(=O)Nc1cc(n2cc(Br)cn2)c(cn1)C(=O)Nc3cccnc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cc(cn3)Br

IUPAC InChI

InChI=1S/C17H16BrN7O2/c1-2-20-17(27)24-15-6-14(25-10-11(18)7-22-25)13(9-21-15)16(26)23-12-4-3-5-19-8-12/h3-10H,2H2,1H3,(H,23,26)(H2,20,21,24,27)

IUPAC InChI key

MHDUFODFABPRAE-UHFFFAOYSA-N
CWW

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-12

Last modified at

2019-06-21

Status

Released

Obsoleted

Not Assigned