Chemical Components in the PDB

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C0F : Summary

Code

C0F

One-letter code

X

Molecule name

(4~{R})-2-[4-[(2~{S})-2,3-bis(azanyl)-3-oxidanylidene-propyl]pyridin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4~{R})-2-[4-[(2~{S})-2,3-bis(azanyl)-3-oxidanylidene-propyl]pyridin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Formula

C12 H14 N4 O3 S

Formal charge

0

Molecular weight

294.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](Cc1ccnc(c1)C2=N[CH](CS2)C(O)=O)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 c1cnc(cc1CC(C(=O)N)N)C2=NC(CS2)C(=O)O
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1ccnc(c1)C2=N[C@@H](CS2)C(O)=O)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cnc(cc1C[C@@H](C(=O)N)N)C2=N[C@@H](CS2)C(=O)O

IUPAC InChI

InChI=1S/C12H14N4O3S/c13-7(10(14)17)3-6-1-2-15-8(4-6)11-16-9(5-20-11)12(18)19/h1-2,4,7,9H,3,5,13H2,(H2,14,17)(H,18,19)/t7-,9-/m0/s1

IUPAC InChI key

TXUPVLPPBPUFTK-CBAPKCEASA-N
C0F

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-03

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned