Chemical Components in the PDB

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8Q9 : Summary

Code

8Q9

One-letter code

X

Molecule name

2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-~{N}-(2-morpholin-4-ylethyl)ethanamide

Formula

C23 H27 Br N4 O7 S

Formal charge

0

Molecular weight

583.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2OCC(=O)NCCN4CCOCC4
SMILES OpenEye OEToolkits 2.0.6 Cc1c2cc(c(cc2on1)OCC(=O)NCCN3CCOCC3)NS(=O)(=O)c4cc(ccc4OC)Br
Canonical SMILES CACTVS 3.385 COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2OCC(=O)NCCN4CCOCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c2cc(c(cc2on1)OCC(=O)NCCN3CCOCC3)NS(=O)(=O)c4cc(ccc4OC)Br

IUPAC InChI

InChI=1S/C23H27BrN4O7S/c1-15-17-12-18(27-36(30,31)22-11-16(24)3-4-19(22)32-2)21(13-20(17)35-26-15)34-14-23(29)25-5-6-28-7-9-33-10-8-28/h3-4,11-13,27H,5-10,14H2,1-2H3,(H,25,29)

IUPAC InChI key

BONQAYQBVVFMQB-UHFFFAOYSA-N
8Q9

wwPDB Information

Atom count

63 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-24

Last modified at

2018-06-08

Status

Released

Obsoleted

Not Assigned