Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GJA : Summary

Code

GJA

One-letter code

X

Molecule name

6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
OpenEye OEToolkits 2.0.6 2-(4-phenoxyphenoxy)-6-[(3~{S})-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

Formula

C25 H24 N4 O4

Formal charge

0

Molecular weight

444.482 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nc(ccc1C(N)=O)N2CC(NC([C@H]=C)=O)CC2)Oc4ccc(Oc3ccccc3)cc4
SMILES CACTVS 3.385 NC(=O)c1ccc(nc1Oc2ccc(Oc3ccccc3)cc2)N4CC[CH](C4)NC(=O)C=C
SMILES OpenEye OEToolkits 2.0.6 C=CC(=O)NC1CCN(C1)c2ccc(c(n2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)c1ccc(nc1Oc2ccc(Oc3ccccc3)cc2)N4CC[C@@H](C4)NC(=O)C=C
Canonical SMILES OpenEye OEToolkits 2.0.6 C=CC(=O)N[C@H]1CCN(C1)c2ccc(c(n2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N

IUPAC InChI

InChI=1S/C25H24N4O4/c1-2-23(30)27-17-14-15-29(16-17)22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,30)/t17-/m0/s1

IUPAC InChI key

VMINNJIVIPLCSD-KRWDZBQOSA-N
GJA

wwPDB Information

Atom count

57 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-23

Last modified at

2018-08-31

Status

Released

Obsoleted

Not Assigned