Chemical Components in the PDB

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K70 : Summary

Code

K70

One-letter code

X

Molecule name

10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium
OpenEye OEToolkits 2.0.6 4-(9$l^{4}-thia-4-aza-2-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1,3,5,7,9,11,13-heptaen-2-ylmethyl)-~{N}-oxidanyl-benzamide

Formula

C19 H16 N3 O2 S

Formal charge

1

Molecular weight

350.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(NO)c4ccc(C[n+]3c1ccccc1sc2cccnc23)cc4
SMILES CACTVS 3.385 ONC(=O)c1ccc(C[N+]2=C3C=CC=CC3=[SH]c4cccnc24)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(nc1)[N+](=C3C=CC=CC3=S2)Cc4ccc(cc4)C(=O)NO
Canonical SMILES CACTVS 3.385 ONC(=O)c1ccc(C[N+]2=C3C=CC=CC3=[SH]c4cccnc24)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(nc1)[N+](=C3C=CC=CC3=S2)Cc4ccc(cc4)C(=O)NO

IUPAC InChI

InChI=1S/C19H15N3O2S/c23-19(21-24)14-9-7-13(8-10-14)12-22-15-4-1-2-5-16(15)25-17-6-3-11-20-18(17)22/h1-11,25H,12H2,(H-,21,23,24)/p+1

IUPAC InChI key

AIQWDXVAECMLSN-UHFFFAOYSA-O
K70

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-17

Last modified at

2018-06-22

Status

Released

Obsoleted

Not Assigned