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EO5 : Summary

Code

EO5

One-letter code

X

Molecule name

~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[ 2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide

Formula

C28 H26 N8 O4 S

Formal charge

0

Molecular weight

570.622 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](Nc1ncnc2[nH]cc(c3cc(O)cc(N[S](C)(=O)=O)c3)c12)C4=Nn5ccc(C)c5C(=O)N4c6ccccc6
SMILES OpenEye OEToolkits 2.0.6 Cc1ccn2c1C(=O)N(C(=N2)C(C)Nc3c4c(c[nH]c4ncn3)c5cc(cc(c5)O)NS(=O)(=O)C)c6ccccc6
Canonical SMILES CACTVS 3.385 C[C@H](Nc1ncnc2[nH]cc(c3cc(O)cc(N[S](C)(=O)=O)c3)c12)C4=Nn5ccc(C)c5C(=O)N4c6ccccc6
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccn2c1C(=O)N(C(=N2)[C@H](C)Nc3c4c(c[nH]c4ncn3)c5cc(cc(c5)O)NS(=O)(=O)C)c6ccccc6

IUPAC InChI

InChI=1S/C28H26N8O4S/c1-16-9-10-35-24(16)28(38)36(20-7-5-4-6-8-20)27(33-35)17(2)32-26-23-22(14-29-25(23)30-15-31-26)18-11-19(13-21(37)12-18)34-41(3,39)40/h4-15,17,34,37H,1-3H3,(H2,29,30,31,32)/t17-/m0/s1

IUPAC InChI key

AYLIBFXIKSYUIG-KRWDZBQOSA-N
EO5

wwPDB Information

Atom count

67 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-03

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned