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YV8 : Summary
Code ![](/pdbe/static/images/help.png)
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YV8
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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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7-[(1~{S})-1-[(5~{S})-5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
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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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C25 H28 F N3 O6 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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517.57 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 |
C[CH](N1C[CH](CCCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CCCN |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](N1C[C@H](CCCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4C[C@@H](OC4=O)CCCN |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H28FN3O6S/c1-14(29-12-17(5-4-10-27)35-25(29)32)18-6-3-7-19-21(23(24(30)31)28-22(18)19)15-8-9-16(20(26)11-15)13-36(2,33)34/h3,6-9,11,14,17,28H,4-5,10,12-13,27H2,1-2H3,(H,30,31)/t14-,17-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QAHBWVAOQZLFQE-YOEHRIQHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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64 (36 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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2023-06-21
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Last modified at ![](/pdbe/static/images/help.png)
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2024-07-05
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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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