Chemical Components in the PDB

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RL5 : Summary

Code

RL5

One-letter code

X

Molecule name

1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-carboxylic acid
OpenEye OEToolkits 2.0.7 1-[2-[[2-(ethylamino)-1,3-thiazol-5-yl]carbonylamino]ethyl]imidazole-4-carboxylic acid

Formula

C12 H15 N5 O3 S

Formal charge

0

Molecular weight

309.344 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCNc1ncc(s1)C(=O)NCCn1cc(nc1)C(=O)O
SMILES CACTVS 3.385 CCNc1sc(cn1)C(=O)NCCn2cnc(c2)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCNc1ncc(s1)C(=O)NCCn2cc(nc2)C(=O)O
Canonical SMILES CACTVS 3.385 CCNc1sc(cn1)C(=O)NCCn2cnc(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNc1ncc(s1)C(=O)NCCn2cc(nc2)C(=O)O

IUPAC InChI

InChI=1S/C12H15N5O3S/c1-2-13-12-15-5-9(21-12)10(18)14-3-4-17-6-8(11(19)20)16-7-17/h5-7H,2-4H2,1H3,(H,13,15)(H,14,18)(H,19,20)

IUPAC InChI key

XUTVGWPXCMPLPZ-UHFFFAOYSA-N
RL5

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-23

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned