Chemical Components in the PDB

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H7S : Summary

Code

H7S

One-letter code

X

Molecule name

(3S)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione
OpenEye OEToolkits 2.0.6 (3~{S})-3-(5-fluoranyl-1~{H}-indol-3-yl)pyrrolidine-2,5-dione

Formula

C12 H9 F N2 O2

Formal charge

0

Molecular weight

232.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C(NC(=O)C1)=O)c2cnc3c2cc(cc3)F
SMILES CACTVS 3.385 Fc1ccc2[nH]cc([CH]3CC(=O)NC3=O)c2c1
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1F)c(c[nH]2)C3CC(=O)NC3=O
Canonical SMILES CACTVS 3.385 Fc1ccc2[nH]cc([C@@H]3CC(=O)NC3=O)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1F)c(c[nH]2)[C@@H]3CC(=O)NC3=O

IUPAC InChI

InChI=1S/C12H9FN2O2/c13-6-1-2-10-7(3-6)9(5-14-10)8-4-11(16)15-12(8)17/h1-3,5,8,14H,4H2,(H,15,16,17)/t8-/m0/s1

IUPAC InChI key

MXKLDYKORJEOPR-QMMMGPOBSA-N
H7S

wwPDB Information

Atom count

26 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-13

Last modified at

2019-12-27

Status

Released

Obsoleted

Not Assigned