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4IG : Summary
Code ![](/pdbe/static/images/help.png)
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4IG
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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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(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE
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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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C24 H25 F2 N5 O3
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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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469.484 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 |
10.04 |
Fc1cc(cc(F)c1)C4Oc3ccc(c2c(nc(nc2N)N)CC)cc3N(C4=O)CCCOC |
SMILES
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CACTVS |
3.341 |
CCc1nc(N)nc(N)c1c2ccc3O[CH](C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)c4cc(cc(c4)F)F)CCCOC |
Canonical SMILES
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CACTVS |
3.341 |
CCc1nc(N)nc(N)c1c2ccc3O[C@H](C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)c4cc(cc(c4)F)F)CCCOC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)/t21-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KHZQOXQOUCGGGA-NRFANRHFSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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59 (34 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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2006-02-21
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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