Chemical Components in the PDB

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58T : Summary

Code

58T

One-letter code

X

Molecule name

13-(METHYLAMINO)-23,24,25-TRIOXA-17,18,19,21-TETRAZATETRACYCLO-TRICOSA-1(3),2(10),4(11),12(14),13(18),16(19)-HEXAN-15-ONE

Systematic names

Not Assigned

Formula

C17 H19 N5 O4

Formal charge

0

Molecular weight

357.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1nc2OCCOCCOc3cccc(CN4C(=O)Nc1c4n2)c3
SMILES OpenEye OEToolkits 1.7.6 CNc1c2c3nc(n1)OCCOCCOc4cccc(c4)CN3C(=O)N2
Canonical SMILES CACTVS 3.385 CNc1nc2OCCOCCOc3cccc(CN4C(=O)Nc1c4n2)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CNc1c2c3nc(n1)OCCOCCOc4cccc(c4)CN3C(=O)N2

IUPAC InChI

InChI=1S/C17H19N5O4/c1-18-14-13-15-21-16(20-14)26-8-6-24-5-7-25-12-4-2-3-11(9-12)10-22(15)17(23)19-13/h2-4,9H,5-8,10H2,1H3,(H,19,23)(H,18,20,21)

IUPAC InChI key

OJHLJXROBUJUPQ-UHFFFAOYSA-N
58T

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-08

Last modified at

2016-02-26

Status

Released

Obsoleted

Not Assigned