Chemical Components in the PDB

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ERW : Summary

Code

ERW

One-letter code

X

Molecule name

~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-methyl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-methyl-ethanamide

Formula

C24 H30 Cl N5 O3

Formal charge

0

Molecular weight

471.98 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)N(C)C(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl
Canonical SMILES CACTVS 3.385 CN(C(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)N(C)C(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl

IUPAC InChI

InChI=1S/C24H30ClN5O3/c1-24(2,3)29(4)20(31)14-30-13-16-6-5-15(11-18(16)22(30)32)21-19(25)12-26-23(28-21)27-17-7-9-33-10-8-17/h5-6,11-12,17H,7-10,13-14H2,1-4H3,(H,26,27,28)

IUPAC InChI key

GDENZVFEXVRWNZ-UHFFFAOYSA-N
ERW

wwPDB Information

Atom count

63 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-11

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned