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MSD : Summary
Code ![](/pdbe/static/images/help.png)
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MSD
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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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1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA
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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 H18 N4 O3 S
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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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382.436 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 |
S=C(Nc1ncc(C#N)cc1)NC3CC3c2c(OC)ccc(C(=O)C)c2O |
SMILES
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CACTVS |
3.341 |
COc1ccc(C(C)=O)c(O)c1[CH]2C[CH]2NC(=S)Nc3ccc(cn3)C#N |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)c1ccc(c(c1O)C2CC2NC(=S)Nc3ccc(cn3)C#N)OC |
Canonical SMILES
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CACTVS |
3.341 |
COc1ccc(C(C)=O)c(O)c1[C@H]2C[C@H]2NC(=S)Nc3ccc(cn3)C#N |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)c1ccc(c(c1O)[C@H]2C[C@H]2NC(=S)Nc3ccc(cn3)C#N)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H18N4O3S/c1-10(24)12-4-5-15(26-2)17(18(12)25)13-7-14(13)22-19(27)23-16-6-3-11(8-20)9-21-16/h3-6,9,13-14,25H,7H2,1-2H3,(H2,21,22,23,27)/t13-,14+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FSRLCMRWYUJTNT-UONOGXRCSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (27 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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2001-05-22
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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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