Chemical Components in the PDB

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67B : Summary

Code

67B

One-letter code

X

Molecule name

N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide
OpenEye OEToolkits 2.0.4 ~{N},~{N}-dimethyl-3-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide

Formula

C17 H17 N3 O2

Formal charge

0

Molecular weight

295.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(C(=O)N(C)C)cc(C1=CN(C)C(=O)c2c1ccn2)cc3
SMILES CACTVS 3.385 CN(C)C(=O)c1cccc(c1)C2=CN(C)C(=O)c3[nH]ccc23
SMILES OpenEye OEToolkits 2.0.4 CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C
Canonical SMILES CACTVS 3.385 CN(C)C(=O)c1cccc(c1)C2=CN(C)C(=O)c3[nH]ccc23
Canonical SMILES OpenEye OEToolkits 2.0.4 CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C

IUPAC InChI

InChI=1S/C17H17N3O2/c1-19(2)16(21)12-6-4-5-11(9-12)14-10-20(3)17(22)15-13(14)7-8-18-15/h4-10,18H,1-3H3

IUPAC InChI key

YHMNROQTPUKNLA-UHFFFAOYSA-N
67B

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-10

Last modified at

2016-06-03

Status

Released

Obsoleted

Not Assigned