Chemical Components in the PDB

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A75 : Summary

Code

A75

One-letter code

X

Molecule name

2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(phenylsulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
OpenEye OEToolkits 1.5.0 2-(phenylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

Formula

C17 H17 N O4 S

Formal charge

0

Molecular weight

331.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccccc1)Nc2ccc3c(c2C(=O)O)CCCC3
SMILES CACTVS 3.341 OC(=O)c1c2CCCCc2ccc1N[S](=O)(=O)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3
Canonical SMILES CACTVS 3.341 OC(=O)c1c2CCCCc2ccc1N[S](=O)(=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3

IUPAC InChI

InChI=1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)

IUPAC InChI key

RRXVUYHFDBLTEL-UHFFFAOYSA-N
A75

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned