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9BT : Summary
Code
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9BT
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One-letter code
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X
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Molecule name
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(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(2-oxidanylethanoylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
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Systematic names
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Formula
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C24 H32 N4 O5 S
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Formal charge
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0
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Molecular weight
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488.6 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)CO)C(C)(C)C)cc2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CO)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CO)C(C)(C)C)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CO)O |
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IUPAC InChI | InChI=1S/C24H32N4O5S/c1-14-20(34-13-26-14)16-7-5-15(6-8-16)10-25-22(32)18-9-17(30)11-28(18)23(33)21(24(2,3)4)27-19(31)12-29/h5-8,13,17-18,21,29-30H,9-12H2,1-4H3,(H,25,32)(H,27,31)/t17-,18+,21-/m1/s1 |
IUPAC InChI key | OFCMFZVSIVJIET-LVCYWYKZSA-N |
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wwPDB Information |
Atom count
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66 (34 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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2017-05-05
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Last modified at
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2017-09-15
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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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