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GJA : Summary
Code ![](/pdbe/static/images/help.png)
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GJA
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C25 H24 N4 O4
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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444.482 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(nc(ccc1C(N)=O)N2CC(NC([C@H]=C)=O)CC2)Oc4ccc(Oc3ccccc3)cc4 |
SMILES
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CACTVS |
3.385 |
NC(=O)c1ccc(nc1Oc2ccc(Oc3ccccc3)cc2)N4CC[CH](C4)NC(=O)C=C |
SMILES
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OpenEye OEToolkits |
2.0.6 |
C=CC(=O)NC1CCN(C1)c2ccc(c(n2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N |
Canonical SMILES
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CACTVS |
3.385 |
NC(=O)c1ccc(nc1Oc2ccc(Oc3ccccc3)cc2)N4CC[C@@H](C4)NC(=O)C=C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C=CC(=O)N[C@H]1CCN(C1)c2ccc(c(n2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | VMINNJIVIPLCSD-KRWDZBQOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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57 (33 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-05-23
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Last modified at ![](/pdbe/static/images/help.png)
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2018-08-31
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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