Chemical Components in the PDB

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QA5 : Summary

Code

QA5

One-letter code

X

Molecule name

2-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{H}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{H}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine

Formula

C16 H23 N5 O S

Formal charge

0

Molecular weight

333.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(N=C(N)N)n2
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c([nH]1)c2csc(n2)N=C(N)N)CCC(C)C)C(=O)C
Canonical SMILES CACTVS 3.385 CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(N=C(N)N)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c([nH]1)c2csc(n2)N=C(N)N)CCC(C)C)C(=O)C

IUPAC InChI

InChI=1S/C16H23N5OS/c1-8(2)5-6-11-13(10(4)22)9(3)19-14(11)12-7-23-16(20-12)21-15(17)18/h7-8,19H,5-6H2,1-4H3,(H4,17,18,20,21)

IUPAC InChI key

YZWJPMSKJVDNPW-UHFFFAOYSA-N
QA5

wwPDB Information

Atom count

46 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-24

Last modified at

2024-09-06

Status

Released

Obsoleted

Not Assigned