Chemical Components in the PDB

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1NX : Summary

Code

1NX

One-letter code

X

Molecule name

2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(3R)-3-(acetylamino)-2,3-dihydro-1H-inden-5-yl]oxy}-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
OpenEye OEToolkits 1.9.2 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

Formula

C23 H25 N5 O3

Formal charge

0

Molecular weight

419.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC5c4cc(Oc1nc2c(nc1)ncc2C(=O)NC(C)C3CC3)ccc4CC5)C
SMILES CACTVS 3.385 C[CH](NC(=O)c1c[nH]c2ncc(Oc3ccc4CC[CH](NC(C)=O)c4c3)nc12)C5CC5
SMILES OpenEye OEToolkits 1.9.2 CC(C1CC1)NC(=O)c2c[nH]c3c2nc(cn3)Oc4ccc5c(c4)C(CC5)NC(=O)C
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)c1c[nH]c2ncc(Oc3ccc4CC[C@@H](NC(C)=O)c4c3)nc12)C5CC5
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](C1CC1)NC(=O)c2c[nH]c3c2nc(cn3)Oc4ccc5c(c4)[C@@H](CC5)NC(=O)C

IUPAC InChI

InChI=1S/C23H25N5O3/c1-12(14-3-4-14)26-23(30)18-10-24-22-21(18)28-20(11-25-22)31-16-7-5-15-6-8-19(17(15)9-16)27-13(2)29/h5,7,9-12,14,19H,3-4,6,8H2,1-2H3,(H,24,25)(H,26,30)(H,27,29)/t12-,19+/m0/s1

IUPAC InChI key

ZLMYXZMBDPHCEG-HXPMCKFVSA-N
1NX

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-06

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned