Chemical Components in the PDB

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0SL : Summary

Code

0SL

One-letter code

X

Molecule name

(3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid
OpenEye OEToolkits 1.7.6 (3R)-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid

Formula

C16 H17 N O4 S

Formal charge

0

Molecular weight

319.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2cc1ccccc1cc2)N3CCCC(C(=O)O)C3
SMILES CACTVS 3.370 OC(=O)[CH]1CCCN(C1)[S](=O)(=O)c2ccc3ccccc3c2
SMILES OpenEye OEToolkits 1.7.6 c1ccc2cc(ccc2c1)S(=O)(=O)N3CCCC(C3)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2ccc3ccccc3c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2cc(ccc2c1)S(=O)(=O)N3CCC[C@H](C3)C(=O)O

IUPAC InChI

InChI=1S/C16H17NO4S/c18-16(19)14-6-3-9-17(11-14)22(20,21)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,18,19)/t14-/m1/s1

IUPAC InChI key

KTQWWYGLWQVHDM-CQSZACIVSA-N
0SL

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-23

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned