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BWC : Summary
Code ![](/pdbe/static/images/help.png)
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BWC
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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-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
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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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C22 H25 F N4 O2
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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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396.458 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN4CCCC4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)C=C3c4cc(ccc4NC3=O)F |
Canonical SMILES
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CACTVS |
3.385 |
Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN4CCCC4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)/C=C\3/c4cc(ccc4NC3=O)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H25FN4O2/c1-13-19(12-17-16-11-15(23)5-6-18(16)26-21(17)28)25-14(2)20(13)22(29)24-7-10-27-8-3-4-9-27/h5-6,11-12,25H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28)/b17-12- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SRSGVKWWVXWSJT-ATVHPVEESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (29 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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2019-03-20
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Last modified at ![](/pdbe/static/images/help.png)
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2020-08-28
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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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