Chemical Components in the PDB

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C93 : Summary

Code

C93

One-letter code

X

Molecule name

3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid

Synonyms

3-(4-hydroxypiperidine-1-yl) phthalic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid
OpenEye OEToolkits 1.7.6 3-(4-oxidanylpiperidin-1-yl)phthalic acid

Formula

C13 H15 N O5

Formal charge

0

Molecular weight

265.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1c(c(ccc1)N2CCC(O)CC2)C(=O)O
SMILES CACTVS 3.385 OC1CCN(CC1)c2cccc(C(O)=O)c2C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)N2CCC(CC2)O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC1CCN(CC1)c2cccc(C(O)=O)c2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)N2CCC(CC2)O)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C13H15NO5/c15-8-4-6-14(7-5-8)10-3-1-2-9(12(16)17)11(10)13(18)19/h1-3,8,15H,4-7H2,(H,16,17)(H,18,19)

IUPAC InChI key

WHCKCCDPUOWOSW-UHFFFAOYSA-N
C93

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-19

Last modified at

2014-10-10

Status

Released

Obsoleted

Not Assigned