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5VP : Summary
Code ![](/pdbe/static/images/help.png)
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5VP
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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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4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
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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 H14 Cl N3 O 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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367.852 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 |
Oc1ccc(cc1)CNc1nc(Cl)nc2scc(c12)c1ccccc1 |
SMILES
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CACTVS |
3.385 |
Oc1ccc(CNc2nc(Cl)nc3scc(c4ccccc4)c23)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4ccc(cc4)O |
Canonical SMILES
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CACTVS |
3.385 |
Oc1ccc(CNc2nc(Cl)nc3scc(c4ccccc4)c23)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4ccc(cc4)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-6-8-14(24)9-7-12)16-15(11-25-18(16)23-19)13-4-2-1-3-5-13/h1-9,11,24H,10H2,(H,21,22,23) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NNBAZKOESMUGEL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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39 (25 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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2021-07-23
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Last modified at ![](/pdbe/static/images/help.png)
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2022-06-17
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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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