Chemical Components in the PDB

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057 : Summary

Code

057

One-letter code

X

Molecule name

N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide
OpenEye OEToolkits 1.5.0 N-(1-hydroxy-2-methyl-propan-2-yl)-1-methyl-3-(1H-pyrrolo[5,4-b]pyridin-2-yl)indole-5-carboxamide

Formula

C21 H22 N4 O2

Formal charge

0

Molecular weight

362.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1cc2c(cc1)n(cc2c4cc3cccnc3n4)C)NC(C)(C)CO
SMILES CACTVS 3.341 Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)NC(C)(C)CO
SMILES OpenEye OEToolkits 1.5.0 CC(C)(CO)NC(=O)c1ccc2c(c1)c(cn2C)c3cc4cccnc4[nH]3
Canonical SMILES CACTVS 3.341 Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)NC(C)(C)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(CO)NC(=O)c1ccc2c(c1)c(cn2C)c3cc4cccnc4[nH]3

IUPAC InChI

InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)

IUPAC InChI key

XZRYCTLOGNCQDG-UHFFFAOYSA-N
057

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned