Chemical Components in the PDB

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DY1 : Summary

Code

DY1

One-letter code

X

Molecule name

[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
OpenEye OEToolkits 2.0.6 2-[(1~{S})-6-fluoranyl-8-methylsulfonyl-9-[(1~{R})-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]ethanoic acid

Formula

C24 H23 F4 N O4 S

Formal charge

0

Molecular weight

497.502 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4c(S(C)(=O)=O)c2c(c1c(C(CC(O)=O)CCC1)n2C(C)c3ccc(cc3)C(F)(F)F)cc4F
SMILES CACTVS 3.385 C[CH](n1c2[CH](CCCc2c3cc(F)cc(c13)[S](C)(=O)=O)CC(O)=O)c4ccc(cc4)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccc(cc1)C(F)(F)F)n2c3c(cc(cc3S(=O)(=O)C)F)c4c2C(CCC4)CC(=O)O
Canonical SMILES CACTVS 3.385 C[C@@H](n1c2[C@@H](CCCc2c3cc(F)cc(c13)[S](C)(=O)=O)CC(O)=O)c4ccc(cc4)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](c1ccc(cc1)C(F)(F)F)n2c3c(cc(cc3S(=O)(=O)C)F)c4c2[C@@H](CCC4)CC(=O)O

IUPAC InChI

InChI=1S/C24H23F4NO4S/c1-13(14-6-8-16(9-7-14)24(26,27)28)29-22-15(10-21(30)31)4-3-5-18(22)19-11-17(25)12-20(23(19)29)34(2,32)33/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,30,31)/t13-,15+/m1/s1

IUPAC InChI key

KSSMIJUMUAANAX-HIFRSBDPSA-N
DY1

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-13

Last modified at

2018-11-09

Status

Released

Obsoleted

Not Assigned