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AP9 : Summary
Code ![](/pdbe/static/images/help.png)
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AP9
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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)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL
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Synonyms ![](/pdbe/static/images/help.png)
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AMINOPURVALANOL
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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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C19 H26 Cl N7 O
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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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403.909 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 |
Clc1cc(N)cc(c1)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO |
SMILES
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CACTVS |
3.341 |
CC(C)[CH](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3ncn(C(C)C)c3n1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)[C@@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3ncn(C(C)C)c3n1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)[C@@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RAMROQQYRRQPDL-OAHLLOKOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (28 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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2005-12-19
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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