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I25 : Summary
Code ![](/pdbe/static/images/help.png)
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I25
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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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(2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYLPHENYL}ACETIC ACID
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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 H34 N4 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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426.552 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 |
O=C(O)C(c1cc(OCC(C)(C)CN(C)C)cc(c1)CC)Nc2ccc(C(=[N@H])N)cc2 |
SMILES
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CACTVS |
3.341 |
CCc1cc(OCC(C)(C)CN(C)C)cc(c1)[CH](Nc2ccc(cc2)C(N)=N)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]N=C(c1ccc(cc1)NC(c2cc(cc(c2)OCC(C)(C)CN(C)C)CC)C(=O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
CCc1cc(OCC(C)(C)CN(C)C)cc(c1)[C@@H](Nc2ccc(cc2)C(N)=N)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]/N=C(/c1ccc(cc1)N[C@H](c2cc(cc(c2)OCC(C)(C)CN(C)C)CC)C(=O)O)\N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H34N4O3/c1-6-16-11-18(13-20(12-16)31-15-24(2,3)14-28(4)5)21(23(29)30)27-19-9-7-17(8-10-19)22(25)26/h7-13,21,27H,6,14-15H2,1-5H3,(H3,25,26)(H,29,30)/t21-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VVVFEPKRHINSIE-OAQYLSRUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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65 (31 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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2007-06-18
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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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