Chemical Components in the PDB

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1KI : Summary

Code

1KI

One-letter code

X

Molecule name

2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol

Formula

C21 H22 Br F N2 O2 S

Formal charge

0

Molecular weight

465.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(CCOCCF)c1cc2sc(C=Cc3ccc(O)c(Br)c3)nc2cc1C
SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c(cc1N(C)CCOCCF)sc(n2)C=Cc3ccc(c(c3)Br)O
Canonical SMILES CACTVS 3.385 CN(CCOCCF)c1cc2sc(\C=C\c3ccc(O)c(Br)c3)nc2cc1C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c(cc1N(C)CCOCCF)sc(n2)/C=C/c3ccc(c(c3)Br)O

IUPAC InChI

InChI=1S/C21H22BrFN2O2S/c1-14-11-17-20(13-18(14)25(2)8-10-27-9-7-23)28-21(24-17)6-4-15-3-5-19(26)16(22)12-15/h3-6,11-13,26H,7-10H2,1-2H3/b6-4+

IUPAC InChI key

DNIUWFPIILLQAU-GQCTYLIASA-N
1KI

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-24

Last modified at

2023-01-13

Status

Released

Obsoleted

Not Assigned