Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5Y1 : Summary

Code

5Y1

One-letter code

X

Molecule name

(5R)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2,6(28),11(27),12,14,22,24-octaene-4,7-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2,6(28),11(27),12,14,22,24-octaene-4,7-dione

Formula

C23 H23 N3 O5

Formal charge

0

Molecular weight

421.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NCCc2cc(ccc2)OCCCCOc2cccc(c2)C=2N=C1C(O)C(=O)N=2
SMILES CACTVS 3.385 O[CH]1C(=O)N=C2N=C1C(=O)NCCc3cccc(OCCCCOc4cccc2c4)c3
SMILES OpenEye OEToolkits 2.0.7 c1cc2cc(c1)OCCCCOc3cccc(c3)C4=NC(=O)C(C(=N4)C(=O)NCC2)O
Canonical SMILES CACTVS 3.385 O[C@H]1C(=O)N=C2N=C1C(=O)NCCc3cccc(OCCCCOc4cccc2c4)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2cc(c1)OCCCCOc3cccc(c3)C4=NC(=O)C(C(=N4)C(=O)NCC2)O

IUPAC InChI

InChI=1S/C23H23N3O5/c27-20-19-22(28)24-10-9-15-5-3-7-17(13-15)30-11-1-2-12-31-18-8-4-6-16(14-18)21(25-19)26-23(20)29/h3-8,13-14,20,27H,1-2,9-12H2,(H,24,28)

IUPAC InChI key

HUEWTLLMWLXBIR-UHFFFAOYSA-N
5Y1

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-27

Last modified at

2022-07-22

Status

Released

Obsoleted

Not Assigned