Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JUP : Summary

Code

JUP

One-letter code

X

Molecule name

4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-amino-5-{4-[(dimethylamino)methyl]thiophen-2-yl}pyridin-3-yl)-2-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}benzamide
OpenEye OEToolkits 1.9.2 4-[2-azanyl-5-[4-[(dimethylamino)methyl]thiophen-2-yl]pyridin-3-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide

Formula

C28 H27 F3 N4 O2 S

Formal charge

0

Molecular weight

540.6 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1ccccc1C(Oc2c(C(=O)N)ccc(c2)c4cc(c3scc(c3)CN(C)C)cnc4N)C
SMILES CACTVS 3.385 C[CH](Oc1cc(ccc1C(N)=O)c2cc(cnc2N)c3scc(CN(C)C)c3)c4ccccc4C(F)(F)F
SMILES OpenEye OEToolkits 1.9.2 CC(c1ccccc1C(F)(F)F)Oc2cc(ccc2C(=O)N)c3cc(cnc3N)c4cc(cs4)CN(C)C
Canonical SMILES CACTVS 3.385 C[C@@H](Oc1cc(ccc1C(N)=O)c2cc(cnc2N)c3scc(CN(C)C)c3)c4ccccc4C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H](c1ccccc1C(F)(F)F)Oc2cc(ccc2C(=O)N)c3cc(cnc3N)c4cc(cs4)CN(C)C

IUPAC InChI

InChI=1S/C28H27F3N4O2S/c1-16(20-6-4-5-7-23(20)28(29,30)31)37-24-12-18(8-9-21(24)27(33)36)22-11-19(13-34-26(22)32)25-10-17(15-38-25)14-35(2)3/h4-13,15-16H,14H2,1-3H3,(H2,32,34)(H2,33,36)/t16-/m1/s1

IUPAC InChI key

DNZGEPPZYMAFLN-MRXNPFEDSA-N
JUP

wwPDB Information

Atom count

65 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-20

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned