Chemical Components in the PDB

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CG8 : Summary

Code

CG8

One-letter code

X

Molecule name

(2~{S})-2-azanyl-3-[6-methyl-2,4-bis(oxidanylidene)-5,7-dihydropyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-3-[6-methyl-2,4-bis(oxidanylidene)-5,7-dihydropyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid

Formula

C10 H14 N4 O4

Formal charge

0

Molecular weight

254.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CC2=C(C1)C(=O)NC(=O)N2C[CH](N)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CN1CC2=C(C1)N(C(=O)NC2=O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 CN1CC2=C(C1)C(=O)NC(=O)N2C[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CC2=C(C1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C10H14N4O4/c1-13-2-5-7(4-13)14(3-6(11)9(16)17)10(18)12-8(5)15/h6H,2-4,11H2,1H3,(H,16,17)(H,12,15,18)/t6-/m0/s1

IUPAC InChI key

BJXZWHLUHLDGNK-LURJTMIESA-N
CG8

wwPDB Information

Atom count

32 (18 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