Chemical Components in the PDB

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FT4 : Summary

Code

FT4

One-letter code

X

Molecule name

[(3R)-3-{[(4-fluorophenyl)sulfonyl](methyl)amino}-1,2,3,4-tetrahydro-9H-carbazol-9-yl]acetic acid

Synonyms

CAY10471

Systematic names

ProgramVersionName
ACDLabs 12.01 [(3R)-3-{[(4-fluorophenyl)sulfonyl](methyl)amino}-1,2,3,4-tetrahydro-9H-carbazol-9-yl]acetic acid
OpenEye OEToolkits 2.0.6 2-[(3~{R})-3-[(4-fluorophenyl)sulfonyl-methyl-amino]-1,2,3,4-tetrahydrocarbazol-9-yl]ethanoic acid

Formula

C21 H21 F N2 O4 S

Formal charge

0

Molecular weight

416.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C2CCc1n(c3c(c1C2)cccc3)CC(O)=O)S(c4ccc(F)cc4)(=O)=O
SMILES CACTVS 3.385 CN([CH]1CCc2n(CC(O)=O)c3ccccc3c2C1)[S](=O)(=O)c4ccc(F)cc4
SMILES OpenEye OEToolkits 2.0.6 CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c4ccc(cc4)F
Canonical SMILES CACTVS 3.385 CN([C@@H]1CCc2n(CC(O)=O)c3ccccc3c2C1)[S](=O)(=O)c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CN([C@@H]1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c4ccc(cc4)F

IUPAC InChI

InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-15)17-4-2-3-5-19(17)24(20)13-21(25)26/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1

IUPAC InChI key

CANCTKXGRVNXFP-OAHLLOKOSA-N
FT4

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-16

Last modified at

2018-09-28

Status

Released

Obsoleted

Not Assigned