Chemical Components in the PDB

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G1U : Summary

Code

G1U

One-letter code

X

Molecule name

1-[5-[2-[(4-azanylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[5-[2-[(4-azanylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone

Formula

C18 H26 N4 O S

Formal charge

0

Molecular weight

346.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1c([nH]c(C)c1C(C)=O)c2csc(CN3CCC(N)CC3)n2
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c([nH]c1c2csc(n2)CN3CCC(CC3)N)C)C(=O)C
Canonical SMILES CACTVS 3.385 CCc1c([nH]c(C)c1C(C)=O)c2csc(CN3CCC(N)CC3)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c([nH]c1c2csc(n2)CN3CCC(CC3)N)C)C(=O)C

IUPAC InChI

InChI=1S/C18H26N4OS/c1-4-14-17(12(3)23)11(2)20-18(14)15-10-24-16(21-15)9-22-7-5-13(19)6-8-22/h10,13,20H,4-9,19H2,1-3H3

IUPAC InChI key

XYCAHFXOGWMTBZ-UHFFFAOYSA-N
G1U

wwPDB Information

Atom count

50 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-26

Last modified at

2022-09-23

Status

Released

Obsoleted

Not Assigned