Chemical Components in the PDB

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CGW : Summary

Code

CGW

One-letter code

X

Molecule name

(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid

Formula

C9 H11 N3 O4 S

Formal charge

0

Molecular weight

257.266 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C1C2=C(CS1)N(C(=O)NC2=O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1C2=C(CS1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H11N3O4S/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h5H,1-3,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1

IUPAC InChI key

PETHBUJXGHVGGK-YFKPBYRVSA-N
CGW

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-27

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned