Chemical Components in the PDB

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JRY : Summary

Code

JRY

One-letter code

X

Molecule name

hexylcarbamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 hexylcarbamic acid
OpenEye OEToolkits 2.0.6 hexylcarbamic acid

Formula

C7 H15 N O2

Formal charge

0

Molecular weight

145.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(NCCCCCC)O
SMILES CACTVS 3.385 CCCCCCNC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCCCCCNC(=O)O
Canonical SMILES CACTVS 3.385 CCCCCCNC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCNC(=O)O

IUPAC InChI

InChI=1S/C7H15NO2/c1-2-3-4-5-6-8-7(9)10/h8H,2-6H2,1H3,(H,9,10)

IUPAC InChI key

YAQPZDICKJDHTR-UHFFFAOYSA-N
JRY

wwPDB Information

Atom count

25 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-19

Last modified at

2019-01-18

Status

Released

Obsoleted

Not Assigned