Chemical Components in the PDB

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Q4T : Summary

Code

Q4T

One-letter code

X

Molecule name

2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid

Formula

C26 H22 Cl F3 N2 O4

Formal charge

0

Molecular weight

518.912 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc(O[CH]4CCCNC4)c(Cl)cc3F
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)C(=O)Nc2ccc(cc2CC(=O)O)F)F)c3cc(c(cc3F)Cl)OC4CCCNC4
Canonical SMILES CACTVS 3.385 OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc(O[C@@H]4CCCNC4)c(Cl)cc3F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)C(=O)Nc2ccc(cc2CC(=O)O)F)F)c3cc(c(cc3F)Cl)O[C@@H]4CCCNC4

IUPAC InChI

InChI=1S/C26H22ClF3N2O4/c27-20-12-21(29)19(11-23(20)36-16-3-2-8-31-13-16)17-4-1-5-18(25(17)30)26(35)32-22-7-6-15(28)9-14(22)10-24(33)34/h1,4-7,9,11-12,16,31H,2-3,8,10,13H2,(H,32,35)(H,33,34)/t16-/m1/s1

IUPAC InChI key

MOOARNYDOKGVQG-MRXNPFEDSA-N
Q4T

wwPDB Information

Atom count

58 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-11

Last modified at

2020-09-11

Status

Released

Obsoleted

Not Assigned