Chemical Components in the PDB

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LJ0 : Summary

Code

LJ0

One-letter code

X

Molecule name

(1R,6S,7r)-N-(4-methylpyridin-3-yl)bicyclo[4.1.0]heptane-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,6S,7r)-N-(4-methylpyridin-3-yl)bicyclo[4.1.0]heptane-7-carboxamide
OpenEye OEToolkits 2.0.7 (1~{R},6~{S})-~{N}-(4-methylpyridin-3-yl)bicyclo[4.1.0]heptane-7-carboxamide

Formula

C14 H18 N2 O

Formal charge

0

Molecular weight

230.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)C1C2CCCCC21
SMILES CACTVS 3.385 Cc1ccncc1NC(=O)C2[CH]3CCCC[CH]23
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)C2C3C2CCCC3
Canonical SMILES CACTVS 3.385 Cc1ccncc1NC(=O)C2[C@@H]3CCCC[C@H]23
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)C2[C@H]3[C@@H]2CCCC3

IUPAC InChI

InChI=1S/C14H18N2O/c1-9-6-7-15-8-12(9)16-14(17)13-10-4-2-3-5-11(10)13/h6-8,10-11,13H,2-5H2,1H3,(H,16,17)/t10-,11+,13+

IUPAC InChI key

UPGQLXSOIHDKRZ-PJXYFTJBSA-N
LJ0

wwPDB Information

Atom count

35 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned