Chemical Components in the PDB

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GOD : Summary

Code

GOD

One-letter code

X

Molecule name

6-amino-5-{[(3S)-4,4-difluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}pyrrolidin-3-yl]oxy}-N-methylpyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-amino-5-{[(3S)-4,4-difluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}pyrrolidin-3-yl]oxy}-N-methylpyridine-3-carboxamide
OpenEye OEToolkits 2.0.6 6-azanyl-5-[(3~{S})-4,4-bis(fluoranyl)-1-[2-[4-(trifluoromethyloxy)phenyl]ethanoyl]pyrrolidin-3-yl]oxy-~{N}-methyl-pyridine-3-carboxamide

Formula

C20 H19 F5 N4 O4

Formal charge

0

Molecular weight

474.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(cc(OC2C(F)(CN(C(=O)Cc1ccc(cc1)OC(F)(F)F)C2)F)c(N)n3)C(=O)NC
SMILES CACTVS 3.385 CNC(=O)c1cnc(N)c(O[CH]2CN(CC2(F)F)C(=O)Cc3ccc(OC(F)(F)F)cc3)c1
SMILES OpenEye OEToolkits 2.0.6 CNC(=O)c1cc(c(nc1)N)OC2CN(CC2(F)F)C(=O)Cc3ccc(cc3)OC(F)(F)F
Canonical SMILES CACTVS 3.385 CNC(=O)c1cnc(N)c(O[C@H]2CN(CC2(F)F)C(=O)Cc3ccc(OC(F)(F)F)cc3)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CNC(=O)c1cc(c(nc1)N)O[C@H]2CN(CC2(F)F)C(=O)Cc3ccc(cc3)OC(F)(F)F

IUPAC InChI

InChI=1S/C20H19F5N4O4/c1-27-18(31)12-7-14(17(26)28-8-12)32-15-9-29(10-19(15,21)22)16(30)6-11-2-4-13(5-3-11)33-20(23,24)25/h2-5,7-8,15H,6,9-10H2,1H3,(H2,26,28)(H,27,31)/t15-/m0/s1

IUPAC InChI key

FTAFQADCGCSJAH-HNNXBMFYSA-N
GOD

wwPDB Information

Atom count

52 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-30

Last modified at

2018-07-06

Status

Released

Obsoleted

Not Assigned