Chemical Components in the PDB

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67C : Summary

Code

67C

One-letter code

X

Molecule name

3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide

Systematic names

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

Formula

C20 H21 N3 O2

Formal charge

0

Molecular weight

335.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C(=O)c1cc(ccc1)C=3c2c(ncc2)C(N(C=3)CC[C@H]=C)=O)C
SMILES CACTVS 3.385 CN(C)C(=O)c1cccc(c1)C2=CN(CCC=C)C(=O)c3[nH]ccc23
SMILES OpenEye OEToolkits 2.0.4 CN(C)C(=O)c1cccc(c1)C2=CN(C(=O)c3c2cc[nH]3)CCC=C
Canonical SMILES CACTVS 3.385 CN(C)C(=O)c1cccc(c1)C2=CN(CCC=C)C(=O)c3[nH]ccc23
Canonical SMILES OpenEye OEToolkits 2.0.4 CN(C)C(=O)c1cccc(c1)C2=CN(C(=O)c3c2cc[nH]3)CCC=C

IUPAC InChI

InChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4,6-10,12-13,21H,1,5,11H2,2-3H3

IUPAC InChI key

VNCNIMOILJQAGJ-UHFFFAOYSA-N
67C

wwPDB Information

Atom count

46 (25 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