Chemical Components in the PDB

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Q9M : Summary

Code

Q9M

One-letter code

X

Molecule name

2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide
OpenEye OEToolkits 2.0.7 2-phenyl-~{N}-[5-[3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]azetidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide

Formula

C23 H21 N7 O3 S2

Formal charge

0

Molecular weight

507.588 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3(CN(c2sc(NC(Cc1ccccc1)=O)nn2)C3)Oc5nnc(NC(=O)Cc4ccccc4)s5
SMILES CACTVS 3.385 O=C(Cc1ccccc1)Nc2sc(OC3CN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC(C3)Oc4nnc(s4)NC(=O)Cc5ccccc5
Canonical SMILES CACTVS 3.385 O=C(Cc1ccccc1)Nc2sc(OC3CN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC(C3)Oc4nnc(s4)NC(=O)Cc5ccccc5

IUPAC InChI

InChI=1S/C23H21N7O3S2/c31-18(11-15-7-3-1-4-8-15)24-20-26-28-22(34-20)30-13-17(14-30)33-23-29-27-21(35-23)25-19(32)12-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,24,26,31)(H,25,27,32)

IUPAC InChI key

GBCGCMNKHTXFKN-UHFFFAOYSA-N
Q9M

wwPDB Information

Atom count

56 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-08

Last modified at

2020-10-09

Status

Released

Obsoleted

Not Assigned