Chemical Components in the PDB

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AWV : Summary

Code

AWV

One-letter code

X

Molecule name

3-(azepan-1-ylmethyl)-1~{H}-indole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-(azepan-1-ylmethyl)-1~{H}-indole

Formula

C15 H20 N2

Formal charge

0

Molecular weight

228.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C1CCCN(CC1)Cc2c[nH]c3ccccc23
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(c[nH]2)CN3CCCCCC3
Canonical SMILES CACTVS 3.385 C1CCCN(CC1)Cc2c[nH]c3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(c[nH]2)CN3CCCCCC3

IUPAC InChI

InChI=1S/C15H20N2/c1-2-6-10-17(9-5-1)12-13-11-16-15-8-4-3-7-14(13)15/h3-4,7-8,11,16H,1-2,5-6,9-10,12H2

IUPAC InChI key

PDUPXVBNXBQTQH-UHFFFAOYSA-N
AWV

wwPDB Information

Atom count

37 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-28

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned