Chemical Components in the PDB

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Q5G : Summary

Code

Q5G

One-letter code

X

Molecule name

3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
OpenEye OEToolkits 2.0.7 3-[2-[(2~{R})-2-aminocarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxidanylidene-ethyl]sulfanylpropanoic acid

Formula

C14 H16 N2 O5 S

Formal charge

0

Molecular weight

324.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(O)CCSCC(N2c1c(cccc1)OC(C2)C(N)=O)=O
SMILES CACTVS 3.385 NC(=O)[CH]1CN(C(=O)CSCCC(O)=O)c2ccccc2O1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)N(CC(O2)C(=O)N)C(=O)CSCCC(=O)O
Canonical SMILES CACTVS 3.385 NC(=O)[C@H]1CN(C(=O)CSCCC(O)=O)c2ccccc2O1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)N(C[C@@H](O2)C(=O)N)C(=O)CSCCC(=O)O

IUPAC InChI

InChI=1S/C14H16N2O5S/c15-14(20)11-7-16(9-3-1-2-4-10(9)21-11)12(17)8-22-6-5-13(18)19/h1-4,11H,5-8H2,(H2,15,20)(H,18,19)/t11-/m1/s1

IUPAC InChI key

SDNYVGUVTOZEQL-LLVKDONJSA-N
Q5G

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-23

Last modified at

2019-11-08

Status

Released

Obsoleted

Not Assigned