Chemical Components in the PDB

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CW5 : Summary

Code

CW5

One-letter code

X

Molecule name

1-[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloranyl-6-pyrrolidin-1-ylcarbonyl-pyridin-3-yl)urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloranyl-6-pyrrolidin-1-ylcarbonyl-pyridin-3-yl)urea

Formula

C20 H21 Cl2 N7 O3

Formal charge

0

Molecular weight

478.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CO[CH](C)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(c(Cl)c3)C(=O)N4CCCC4
SMILES OpenEye OEToolkits 2.0.6 CC(c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)C(=O)N4CCCC4)Cl)OC
Canonical SMILES CACTVS 3.385 CO[C@@H](C)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(c(Cl)c3)C(=O)N4CCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)C(=O)N4CCCC4)Cl)OC

IUPAC InChI

InChI=1S/C20H21Cl2N7O3/c1-11(32-2)18-14(10-23-16-8-15(22)27-29(16)18)26-20(31)25-12-7-13(21)17(24-9-12)19(30)28-5-3-4-6-28/h7-11H,3-6H2,1-2H3,(H2,25,26,31)/t11-/m0/s1

IUPAC InChI key

OJTGJRAKRGEDPI-NSHDSACASA-N
CW5

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-09

Last modified at

2018-12-28

Status

Released

Obsoleted

Not Assigned