Chemical Components in the PDB

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YA7 : Summary

Code

YA7

One-letter code

X

Molecule name

N-(5-(6-(2-((2S,6R)-2,6-dimethylmorpholino)pyridin-4-yl)-1-oxoisoindolin-4-yl)-2-methoxypyridin-3-yl)methanesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[5-[6-[2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyridin-4-yl]-1-oxidanylidene-2,3-dihydroisoindol-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide

Formula

C26 H29 N5 O5 S

Formal charge

0

Molecular weight

523.604 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ncc(cc1N[S](C)(=O)=O)c2cc(cc3C(=O)NCc23)c4ccnc(c4)N5C[CH](C)O[CH](C)C5
SMILES OpenEye OEToolkits 2.0.7 CC1CN(CC(O1)C)c2cc(ccn2)c3cc(c4c(c3)C(=O)NC4)c5cc(c(nc5)OC)NS(=O)(=O)C
Canonical SMILES CACTVS 3.385 COc1ncc(cc1N[S](C)(=O)=O)c2cc(cc3C(=O)NCc23)c4ccnc(c4)N5C[C@@H](C)O[C@@H](C)C5
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CN(C[C@@H](O1)C)c2cc(ccn2)c3cc(c4c(c3)C(=O)NC4)c5cc(c(nc5)OC)NS(=O)(=O)C

IUPAC InChI

InChI=1S/C26H29N5O5S/c1-15-13-31(14-16(2)36-15)24-10-17(5-6-27-24)18-7-20(22-12-28-25(32)21(22)8-18)19-9-23(30-37(4,33)34)26(35-3)29-11-19/h5-11,15-16,30H,12-14H2,1-4H3,(H,28,32)/t15-,16+

IUPAC InChI key

BTLBFTXHIOZUGF-IYBDPMFKSA-N
YA7

wwPDB Information

Atom count

66 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-15

Last modified at

2022-02-11

Status

Released

Obsoleted

Not Assigned