Chemical Components in the PDB

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X7W : Summary

Code

X7W

One-letter code

X

Molecule name

5-chloro-4-({(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl}amino)-2-fluoro-N-(pyrimidin-4-yl)benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-4-({(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl}amino)-2-fluoro-N-(pyrimidin-4-yl)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 5-chloranyl-4-[[(1~{S},2~{S},4~{S})-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoranyl-~{N}-pyrimidin-4-yl-benzenesulfonamide

Formula

C25 H26 Cl F4 N5 O2 S

Formal charge

0

Molecular weight

572.018 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1ccncn1)c1cc(Cl)c(NC2CCC(CC2N(C)C)c2cccc(c2)C(F)(F)F)cc1F
SMILES CACTVS 3.385 CN(C)[CH]1C[CH](CC[CH]1Nc2cc(F)c(cc2Cl)[S](=O)(=O)Nc3ccncn3)c4cccc(c4)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CN(C)C1CC(CCC1Nc2cc(c(cc2Cl)S(=O)(=O)Nc3ccncn3)F)c4cccc(c4)C(F)(F)F
Canonical SMILES CACTVS 3.385 CN(C)[C@H]1C[C@H](CC[C@@H]1Nc2cc(F)c(cc2Cl)[S](=O)(=O)Nc3ccncn3)c4cccc(c4)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)[C@H]1C[C@H](CC[C@@H]1Nc2cc(c(cc2Cl)S(=O)(=O)Nc3ccncn3)F)c4cccc(c4)C(F)(F)F

IUPAC InChI

InChI=1S/C25H26ClF4N5O2S/c1-35(2)22-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-20(22)33-21-13-19(27)23(12-18(21)26)38(36,37)34-24-8-9-31-14-32-24/h3-5,8-10,12-14,16,20,22,33H,6-7,11H2,1-2H3,(H,31,32,34)/t16-,20-,22-/m0/s1

IUPAC InChI key

SIZNYQOMIBVCNQ-BUKVSMQUSA-N
X7W

wwPDB Information

Atom count

64 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-04

Last modified at

2023-04-07

Status

Released

Obsoleted

Not Assigned