Chemical Components in the PDB

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RYW : Summary

Code

RYW

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-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide

Synonyms

ASTX029

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (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-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide

Formula

C29 H31 Cl F N5 O5

Formal charge

0

Molecular weight

584.038 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(F)cc(c1)[CH](CO)NC(=O)[CH](C)N2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)NC(CO)c1cc(cc(c1)F)OC)N2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl
Canonical SMILES CACTVS 3.385 COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](C(=O)N[C@H](CO)c1cc(cc(c1)F)OC)N2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl

IUPAC InChI

InChI=1S/C29H31ClFN5O5/c1-16(27(38)34-25(15-37)19-9-20(31)12-22(10-19)40-2)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)33-21-5-7-41-8-6-21/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1

IUPAC InChI key

BVRGQPJKSKKGIH-PUAOIOHZSA-N
RYW

wwPDB Information

Atom count

72 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-04

Last modified at

2021-10-01

Status

Released

Obsoleted

Not Assigned