Chemical Components in the PDB

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9UL : Summary

Code

9UL

One-letter code

X

Molecule name

(3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole

Formula

C13 H14 N2

Formal charge

0

Molecular weight

198.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCCC1=C2C=Nc3ccccc23
SMILES OpenEye OEToolkits 2.0.6 CN1CCCC1=C2C=Nc3c2cccc3
Canonical SMILES CACTVS 3.385 CN\1CCCC\1=C\2C=Nc3ccccc\23
Canonical SMILES OpenEye OEToolkits 2.0.6 CN\1CCC/C1=C\2/C=Nc3c2cccc3

IUPAC InChI

InChI=1S/C13H14N2/c1-15-8-4-7-13(15)11-9-14-12-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3/b13-11+

IUPAC InChI key

HNNADWWHLOZSTI-ACCUITESSA-N
9UL

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-06

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned