Chemical Components in the PDB

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99R : Summary

Code

99R

One-letter code

X

Molecule name

6-[(3S)-3-azanylpiperidin-1-yl]sulfonyl-1-ethyl-benzo[cd]indol-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-[(3~{S})-3-azanylpiperidin-1-yl]sulfonyl-1-ethyl-benzo[cd]indol-2-one

Formula

C18 H21 N3 O3 S

Formal charge

0

Molecular weight

359.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH](N)C4
SMILES OpenEye OEToolkits 2.0.6 CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCCC(C4)N
Canonical SMILES CACTVS 3.385 CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[C@H](N)C4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC[C@@H](C4)N

IUPAC InChI

InChI=1S/C18H21N3O3S/c1-2-21-15-8-9-16(13-6-3-7-14(17(13)15)18(21)22)25(23,24)20-10-4-5-12(19)11-20/h3,6-9,12H,2,4-5,10-11,19H2,1H3/t12-/m0/s1

IUPAC InChI key

FVVCJWPWULZKFU-LBPRGKRZSA-N
99R

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

2018-02-07

Last modified at

2019-02-01

Status

Released

Obsoleted

Not Assigned