Chemical Components in the PDB

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ESN : Summary

Code

ESN

One-letter code

X

Molecule name

(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide

Formula

C29 H32 Cl N5 O4

Formal charge

0

Molecular weight

550.048 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)N[CH](CO)c5cccc(C)c5
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1)C(CO)NC(=O)C(C)N2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl
Canonical SMILES CACTVS 3.385 C[C@@H](N1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)N[C@H](CO)c5cccc(C)c5
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1)[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl

IUPAC InChI

InChI=1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1

IUPAC InChI key

XHOJEECXVUMYMF-IQGLISFBSA-N
ESN

wwPDB Information

Atom count

71 (39 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