Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

YKT : Summary

Code

YKT

One-letter code

X

Molecule name

(1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione

Systematic names

ProgramVersionName
ACDLabs 12.01 (1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione

Formula

C41 H54 Cl F N4 O7 S

Formal charge

0

Molecular weight

801.406 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc2CCCC3(CN4CC5CCOC5C(CN5CC6COCCN6CC5)(OC)C(F)=CCC(C)C(C)S(=O)(=O)NC(=O)c5cc4c(cc5)OC3)c2cc1
SMILES CACTVS 3.385 CO[C]1(CN2CCN3CCOC[CH]3C2)[CH]4OCC[CH]4CN5C[C]6(CCCc7cc(Cl)ccc67)COc8ccc(cc58)C(=O)N[S](=O)(=O)[CH](C)[CH](C)CC=C1F
SMILES OpenEye OEToolkits 2.0.7 CC1CC=C(C(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS(=O)(=O)C1C)(CN7CCN8CCOCC8C7)OC)F
Canonical SMILES CACTVS 3.385 CO[C@]\1(CN2CCN3CCOC[C@@H]3C2)[C@@H]4OCC[C@H]4CN5C[C@@]6(CCCc7cc(Cl)ccc67)COc8ccc(cc58)C(=O)N[S](=O)(=O)[C@H](C)[C@@H](C)C/C=C\1F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1C/C=C(/[C@]([C@H]2[C@@H](CCO2)CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS(=O)(=O)[C@@H]1C)(CN7CCN8CCOC[C@@H]8C7)OC)\F

IUPAC InChI

InChI=1S/C41H54ClFN4O7S/c1-27-6-11-37(43)41(51-3,25-45-14-15-46-16-18-52-23-33(46)22-45)38-31(12-17-53-38)21-47-24-40(13-4-5-29-19-32(42)8-9-34(29)40)26-54-36-10-7-30(20-35(36)47)39(48)44-55(49,50)28(27)2/h7-11,19-20,27-28,31,33,38H,4-6,12-18,21-26H2,1-3H3,(H,44,48)/b37-11-/t27-,28+,31-,33-,38+,40-,41-/m0/s1

IUPAC InChI key

QEOQESSJCWPPFN-LTZCYWJISA-N
YKT

wwPDB Information

Atom count

109 (55 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-09

Last modified at

2023-05-12

Status

Released

Obsoleted

Not Assigned