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VEN : Summary
Code ![](/pdbe/static/images/help.png)
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VEN
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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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2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
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Synonyms ![](/pdbe/static/images/help.png)
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141754136
2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-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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C27 H29 N5 O4 S2
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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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551.68 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](C1CC1)N2Cc3cc(cc(c3C2=O)[S](C)(=O)=O)c4sc(Nc5cccc(n5)N6CCCC6=O)nc4C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(sc(n1)Nc2cccc(n2)N3CCCC3=O)c4cc5c(c(c4)S(=O)(=O)C)C(=O)N(C5)C(C)C6CC6 |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)[S](C)(=O)=O)c4sc(Nc5cccc(n5)N6CCCC6=O)nc4C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(sc(n1)Nc2cccc(n2)N3CCCC3=O)c4cc5c(c(c4)S(=O)(=O)C)C(=O)N(C5)[C@@H](C)C6CC6 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H29N5O4S2/c1-15-25(37-27(28-15)30-21-6-4-7-22(29-21)31-11-5-8-23(31)33)18-12-19-14-32(16(2)17-9-10-17)26(34)24(19)20(13-18)38(3,35)36/h4,6-7,12-13,16-17H,5,8-11,14H2,1-3H3,(H,28,29,30)/t16-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XOMFDZJQLSPGGV-INIZCTEOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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67 (38 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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2021-05-11
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Last modified at ![](/pdbe/static/images/help.png)
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2021-07-09
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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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