Chemical Components in the PDB

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XU8 : Summary

Code

XU8

One-letter code

X

Molecule name

{4-[(2-{[(4-tert-butylphenyl)methyl]sulfanyl}acetamido)methyl]-1H-1,2,3-triazol-1-yl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {4-[(2-{[(4-tert-butylphenyl)methyl]sulfanyl}acetamido)methyl]-1H-1,2,3-triazol-1-yl}acetic acid
OpenEye OEToolkits 2.0.7 2-[4-[[2-[(4-~{tert}-butylphenyl)methylsulfanyl]ethanoylamino]methyl]-1,2,3-triazol-1-yl]ethanoic acid

Formula

C18 H24 N4 O3 S

Formal charge

0

Molecular weight

376.473 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)Cn1cc(CNC(=O)CSCc2ccc(cc2)C(C)(C)C)nn1
SMILES CACTVS 3.385 CC(C)(C)c1ccc(CSCC(=O)NCc2cn(CC(O)=O)nn2)cc1
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)CSCC(=O)NCc2cn(nn2)CC(=O)O
Canonical SMILES CACTVS 3.385 CC(C)(C)c1ccc(CSCC(=O)NCc2cn(CC(O)=O)nn2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)CSCC(=O)NCc2cn(nn2)CC(=O)O

IUPAC InChI

InChI=1S/C18H24N4O3S/c1-18(2,3)14-6-4-13(5-7-14)11-26-12-16(23)19-8-15-9-22(21-20-15)10-17(24)25/h4-7,9H,8,10-12H2,1-3H3,(H,19,23)(H,24,25)

IUPAC InChI key

HCTZVVOCYIXIAH-UHFFFAOYSA-N
XU8

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-11-10

Last modified at

2024-07-05

Status

Released

Obsoleted

Not Assigned