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WVA : Summary
Code ![](/pdbe/static/images/help.png)
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WVA
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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'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one
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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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C23 H22 F4 N4 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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446.441 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 |
C(n2c(nc1cc(CN)ccc12)CN5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F |
SMILES
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CACTVS |
3.385 |
NCc1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5ccc(F)cc35)nc2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1CN)nc(n2CCCC(F)(F)F)CN3c4cc(ccc4C5(C3=O)CC5)F |
Canonical SMILES
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CACTVS |
3.385 |
NCc1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5ccc(F)cc35)nc2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1CN)nc(n2CCCC(F)(F)F)CN3c4cc(ccc4C5(C3=O)CC5)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JOPCJJSYRPUEDS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (32 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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2020-11-17
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Last modified at ![](/pdbe/static/images/help.png)
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2021-11-08
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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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