Chemical Components in the PDB

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1LB : Summary

Code

1LB

One-letter code

X

Molecule name

(2S)-2-cyano-3-(1H-indazol-5-yl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-cyano-3-(1H-indazol-5-yl)propanamide
OpenEye OEToolkits 1.7.6 (2S)-2-cyano-3-(1H-indazol-5-yl)propanamide

Formula

C11 H10 N4 O

Formal charge

0

Molecular weight

214.223 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC(C(=O)N)Cc1cc2c(cc1)nnc2
SMILES CACTVS 3.370 NC(=O)[CH](Cc1ccc2[nH]ncc2c1)C#N
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1CC(C#N)C(=O)N)cn[nH]2
Canonical SMILES CACTVS 3.370 NC(=O)[C@@H](Cc1ccc2[nH]ncc2c1)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1C[C@@H](C#N)C(=O)N)cn[nH]2

IUPAC InChI

InChI=1S/C11H10N4O/c12-5-8(11(13)16)3-7-1-2-10-9(4-7)6-14-15-10/h1-2,4,6,8H,3H2,(H2,13,16)(H,14,15)/t8-/m0/s1

IUPAC InChI key

LSZLZUAHIJIGOY-QMMMGPOBSA-N
1LB

wwPDB Information

Atom count

26 (16 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