Chemical Components in the PDB

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0TI : Summary

Code

0TI

One-letter code

X

Molecule name

(3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 1.7.6 (3R)-5-fluoranyl-3-oxidanyl-1,3-dihydroindol-2-one

Formula

C8 H6 F N O2

Formal charge

0

Molecular weight

167.137 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2cc1NC(=O)C(O)c1cc2F
SMILES CACTVS 3.385 O[CH]1C(=O)Nc2ccc(F)cc12
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1F)C(C(=O)N2)O
Canonical SMILES CACTVS 3.385 O[C@H]1C(=O)Nc2ccc(F)cc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1F)[C@H](C(=O)N2)O

IUPAC InChI

InChI=1S/C8H6FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,7,11H,(H,10,12)/t7-/m1/s1

IUPAC InChI key

XYDTZHMQTYEJQN-SSDOTTSWSA-N
0TI

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-16

Last modified at

2016-05-20

Status

Released

Obsoleted

Not Assigned