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GT5 : Summary
Code
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GT5
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One-letter code
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X
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Molecule name
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~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-methoxy-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
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Systematic names
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Formula
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C27 H41 N5 O6 S2
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Formal charge
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0
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Molecular weight
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595.774 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COC[CH](NC(=O)[CH](CC(C)C)NC(=O)c1sc(C)nc1)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ncc(s1)C(=O)NC(CC(C)C)C(=O)NC(COC)C(=O)NC(CCS(=O)(=O)C)Cc2ccc(cc2)CN |
Canonical SMILES
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CACTVS |
3.385 |
COC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1sc(C)nc1)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ncc(s1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](COC)C(=O)N[C@H](CCS(=O)(=O)C)Cc2ccc(cc2)CN |
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IUPAC InChI | InChI=1S/C27H41N5O6S2/c1-17(2)12-22(31-27(35)24-15-29-18(3)39-24)25(33)32-23(16-38-4)26(34)30-21(10-11-40(5,36)37)13-19-6-8-20(14-28)9-7-19/h6-9,15,17,21-23H,10-14,16,28H2,1-5H3,(H,30,34)(H,31,35)(H,32,33)/t21-,22+,23+/m1/s1 |
IUPAC InChI key | FURWAZMEXWNXHC-VJBWXMMDSA-N |
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wwPDB Information |
Atom count
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81 (40 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2018-10-09
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Last modified at
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2019-01-25
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Status
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Released
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Obsoleted
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Not Assigned
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