Chemical Components in the PDB

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JNW : Summary

Code

JNW

One-letter code

X

Molecule name

2-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoic acid

Formula

C13 H12 N2 O5

Formal charge

0

Molecular weight

276.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccccc1C(=O)N[CH]2CCC(=O)NC2=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)NC2CCC(=O)NC2=O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccccc1C(=O)N[C@H]2CCC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)N[C@H]2CCC(=O)NC2=O)C(=O)O

IUPAC InChI

InChI=1S/C13H12N2O5/c16-10-6-5-9(12(18)15-10)14-11(17)7-3-1-2-4-8(7)13(19)20/h1-4,9H,5-6H2,(H,14,17)(H,19,20)(H,15,16,18)/t9-/m0/s1

IUPAC InChI key

QTUSGYNZYGYXIN-VIFPVBQESA-N
JNW

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-13

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned