Chemical Components in the PDB

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1XF : Summary

Code

1XF

One-letter code

X

Molecule name

2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid
OpenEye OEToolkits 1.7.6 2-(2-aminocarbonylsulfanylethanoylamino)benzoic acid

Formula

C10 H10 N2 O4 S

Formal charge

0

Molecular weight

254.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccc1C(=O)O)CSC(=O)N
SMILES CACTVS 3.385 NC(=O)SCC(=O)Nc1ccccc1C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=O)O)NC(=O)CSC(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)SCC(=O)Nc1ccccc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=O)O)NC(=O)CSC(=O)N

IUPAC InChI

InChI=1S/C10H10N2O4S/c11-10(16)17-5-8(13)12-7-4-2-1-3-6(7)9(14)15/h1-4H,5H2,(H2,11,16)(H,12,13)(H,14,15)

IUPAC InChI key

NWUAPELPCMQTDN-UHFFFAOYSA-N
1XF

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-25

Last modified at

2014-02-07

Status

Released

Obsoleted

Not Assigned