Chemical Components in the PDB

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99U : Summary

Code

99U

One-letter code

X

Molecule name

1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one

Formula

C17 H18 N2 O3 S

Formal charge

0

Molecular weight

330.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCCC4
SMILES OpenEye OEToolkits 2.0.6 CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCCC4
Canonical SMILES CACTVS 3.385 CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCCC4

IUPAC InChI

InChI=1S/C17H18N2O3S/c1-2-19-14-8-9-15(23(21,22)18-10-3-4-11-18)12-6-5-7-13(16(12)14)17(19)20/h5-9H,2-4,10-11H2,1H3

IUPAC InChI key

HTONIJRZZRKKQF-UHFFFAOYSA-N
99U

wwPDB Information

Atom count

41 (23 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