Chemical Components in the PDB

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12K : Summary

Code

12K

One-letter code

X

Molecule name

(1-methylcyclohexyl)carbamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1-methylcyclohexyl)carbamic acid
OpenEye OEToolkits 1.7.6 (1-methylcyclohexyl)carbamic acid

Formula

C8 H15 N O2

Formal charge

0

Molecular weight

157.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)NC1(CCCCC1)C
SMILES CACTVS 3.370 CC1(CCCCC1)NC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1(CCCCC1)NC(=O)O
Canonical SMILES CACTVS 3.370 CC1(CCCCC1)NC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(CCCCC1)NC(=O)O

IUPAC InChI

InChI=1S/C8H15NO2/c1-8(9-7(10)11)5-3-2-4-6-8/h9H,2-6H2,1H3,(H,10,11)

IUPAC InChI key

SZIUEGFGVMDZLJ-UHFFFAOYSA-N

Is part of

MCX
12K

wwPDB Information

Atom count

26 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-01

Last modified at

2012-10-01

Status

Released

Obsoleted

Not Assigned