Chemical Components in the PDB

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CWC : Summary

Code

CWC

One-letter code

X

Molecule name

4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide
OpenEye OEToolkits 1.7.6 4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide

Formula

C19 H22 N4 O

Formal charge

0

Molecular weight

322.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc3cc(c1cccc2c1ccn2)cnc3)CCCN(C)C
SMILES CACTVS 3.385 CN(C)CCCC(=O)Nc1cncc(c1)c2cccc3[nH]ccc23
SMILES OpenEye OEToolkits 1.7.6 CN(C)CCCC(=O)Nc1cc(cnc1)c2cccc3c2cc[nH]3
Canonical SMILES CACTVS 3.385 CN(C)CCCC(=O)Nc1cncc(c1)c2cccc3[nH]ccc23
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)CCCC(=O)Nc1cc(cnc1)c2cccc3c2cc[nH]3

IUPAC InChI

InChI=1S/C19H22N4O/c1-23(2)10-4-7-19(24)22-15-11-14(12-20-13-15)16-5-3-6-18-17(16)8-9-21-18/h3,5-6,8-9,11-13,21H,4,7,10H2,1-2H3,(H,22,24)

IUPAC InChI key

QVBOWRMZONBBIK-UHFFFAOYSA-N
CWC

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-17

Last modified at

2015-05-29

Status

Released

Obsoleted

Not Assigned