Chemical Components in the PDB

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GXA : Summary

Code

GXA

One-letter code

X

Molecule name

5-(1-methyl-1H-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl)oxy]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(1-methyl-1H-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl)oxy]benzamide
OpenEye OEToolkits 2.0.6 5-(1-methylimidazol-4-yl)-2-[1-[2-[4-(trifluoromethyloxy)phenyl]ethanoyl]piperidin-4-yl]oxy-benzamide

Formula

C25 H25 F3 N4 O4

Formal charge

0

Molecular weight

502.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(c3c(OC2CCN(C(Cc1ccc(cc1)OC(F)(F)F)=O)CC2)ccc(c3)c4ncn(C)c4)=O
SMILES CACTVS 3.385 Cn1cnc(c1)c2ccc(OC3CCN(CC3)C(=O)Cc4ccc(OC(F)(F)F)cc4)c(c2)C(N)=O
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(nc1)c2ccc(c(c2)C(=O)N)OC3CCN(CC3)C(=O)Cc4ccc(cc4)OC(F)(F)F
Canonical SMILES CACTVS 3.385 Cn1cnc(c1)c2ccc(OC3CCN(CC3)C(=O)Cc4ccc(OC(F)(F)F)cc4)c(c2)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(nc1)c2ccc(c(c2)C(=O)N)OC3CCN(CC3)C(=O)Cc4ccc(cc4)OC(F)(F)F

IUPAC InChI

InChI=1S/C25H25F3N4O4/c1-31-14-21(30-15-31)17-4-7-22(20(13-17)24(29)34)35-18-8-10-32(11-9-18)23(33)12-16-2-5-19(6-3-16)36-25(26,27)28/h2-7,13-15,18H,8-12H2,1H3,(H2,29,34)

IUPAC InChI key

VXJAFFGXYYHGQN-UHFFFAOYSA-N
GXA

wwPDB Information

Atom count

61 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-01

Last modified at

2018-07-06

Status

Released

Obsoleted

Not Assigned