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I2H : Summary
Code ![](/pdbe/static/images/help.png)
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I2H
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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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5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
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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 H22 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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354.403 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 |
n1cc(c(nc1N)N)Cc3cc(OC)c(OC)c2OC(C=Cc23)C4CC4 |
SMILES
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CACTVS |
3.385 |
COc1cc(Cc2cnc(N)nc2N)c3C=C[CH](Oc3c1OC)C4CC4 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
COc1cc(c2c(c1OC)OC(C=C2)C3CC3)Cc4cnc(nc4N)N |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc(Cc2cnc(N)nc2N)c3C=C[C@@H](Oc3c1OC)C4CC4 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
COc1cc(c2c(c1OC)O[C@H](C=C2)C3CC3)Cc4cnc(nc4N)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HWJPWWYTGBZDEG-CQSZACIVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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48 (26 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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2009-01-21
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Last modified at ![](/pdbe/static/images/help.png)
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2014-04-15
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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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