Chemical Components in the PDB

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1OO : Summary

Code

1OO

One-letter code

X

Molecule name

N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide
OpenEye OEToolkits 1.7.6 N-[3-[(5-chloranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-bis(fluoranyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide

Formula

C21 H11 Cl F5 N3 O3 S

Formal charge

0

Molecular weight

515.84 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1ccc(cc1)S(=O)(=O)Nc2ccc(F)c(c2F)C(=O)c4c3cc(Cl)cnc3nc4
SMILES CACTVS 3.370 Fc1ccc(N[S](=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c3c[nH]c4ncc(Cl)cc34
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(F)(F)F)S(=O)(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)Cl)F
Canonical SMILES CACTVS 3.370 Fc1ccc(N[S](=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c3c[nH]c4ncc(Cl)cc34
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(F)(F)F)S(=O)(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)Cl)F

IUPAC InChI

InChI=1S/C21H11ClF5N3O3S/c22-11-7-13-14(9-29-20(13)28-8-11)19(31)17-15(23)5-6-16(18(17)24)30-34(32,33)12-3-1-10(2-4-12)21(25,26)27/h1-9,30H,(H,28,29)

IUPAC InChI key

ZCHAHQLCHCQDFD-UHFFFAOYSA-N
1OO

wwPDB Information

Atom count

45 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-11

Last modified at

2015-10-23

Status

Released

Obsoleted

Not Assigned