Chemical Components in the PDB

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LCU : Summary

Code

LCU

One-letter code

X

Molecule name

2-[(1R,3s,5S)-bicyclo[3.1.0]hexan-3-yl]-N-(4-methylpyridin-3-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(1R,3s,5S)-bicyclo[3.1.0]hexan-3-yl]-N-(4-methylpyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.7 2-[(1~{S},5~{R})-3-bicyclo[3.1.0]hexanyl]-~{N}-(4-methylpyridin-3-yl)ethanamide

Formula

C14 H18 N2 O

Formal charge

0

Molecular weight

230.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)CC1CC2CC2C1
SMILES CACTVS 3.385 Cc1ccncc1NC(=O)CC2C[CH]3C[CH]3C2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)CC2CC3CC3C2
Canonical SMILES CACTVS 3.385 Cc1ccncc1NC(=O)CC2C[C@@H]3C[C@@H]3C2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)CC2C[C@H]3C[C@H]3C2

IUPAC InChI

InChI=1S/C14H18N2O/c1-9-2-3-15-8-13(9)16-14(17)6-10-4-11-7-12(11)5-10/h2-3,8,10-12H,4-7H2,1H3,(H,16,17)/t10-,11+,12-

IUPAC InChI key

WEHZCBNACMTKKE-ZSBIGDGJSA-N
LCU

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