Chemical Components in the PDB

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1LC : Summary

Code

1LC

One-letter code

X

Molecule name

(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide
OpenEye OEToolkits 1.7.6 (2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide

Formula

C18 H14 N4 O2

Formal charge

0

Molecular weight

318.329 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC(C(=O)N)Cc1cccc(c1)C(=O)c3c2cccnc2nc3
SMILES CACTVS 3.370 NC(=O)[CH](Cc1cccc(c1)C(=O)c2c[nH]c3ncccc23)C#N
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(=O)c2c[nH]c3c2cccn3)CC(C#N)C(=O)N
Canonical SMILES CACTVS 3.370 NC(=O)[C@H](Cc1cccc(c1)C(=O)c2c[nH]c3ncccc23)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(=O)c2c[nH]c3c2cccn3)C[C@H](C#N)C(=O)N

IUPAC InChI

InChI=1S/C18H14N4O2/c19-9-13(17(20)24)8-11-3-1-4-12(7-11)16(23)15-10-22-18-14(15)5-2-6-21-18/h1-7,10,13H,8H2,(H2,20,24)(H,21,22)/t13-/m1/s1

IUPAC InChI key

UQJDULLQUOPWND-CYBMUJFWSA-N
1LC

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-18

Last modified at

2013-04-05

Status

Released

Obsoleted

Not Assigned