Chemical Components in the PDB

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K9T : Summary

Code

K9T

One-letter code

X

Molecule name

2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate

Formula

C21 H23 N4 O7 P S2

Formal charge

0

Molecular weight

538.534 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)S(=O)(=O)c1cc2c(cc1OCCOP(=O)(O)O)ncnc2Nc3ccc4c(c3)ncs4
Canonical SMILES CACTVS 3.385 CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)S(=O)(=O)c1cc2c(cc1OCCOP(=O)(O)O)ncnc2Nc3ccc4c(c3)ncs4

IUPAC InChI

InChI=1S/C21H23N4O7PS2/c1-21(2,3)35(29,30)19-9-14-15(10-17(19)31-6-7-32-33(26,27)28)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-34-18/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,25)(H2,26,27,28)

IUPAC InChI key

MJLYDVMFNHZMLV-UHFFFAOYSA-N
K9T

wwPDB Information

Atom count

58 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-08

Last modified at

2019-07-12

Status

Released

Obsoleted

Not Assigned